REMARK 2 REMARK 2 RESOLUTION. 2.61 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.2.0019 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.61 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 50.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 89.4 REMARK 3 NUMBER OF REFLECTIONS : 74507 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.208 REMARK 3 R VALUE (WORKING SET) : 0.206 REMARK 3 FREE R VALUE : 0.246 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 3912 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.61 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.68 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2733 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 44.81 REMARK 3 BIN R VALUE (WORKING SET) : 0.3890 REMARK 3 BIN FREE R VALUE SET COUNT : 143 REMARK 3 BIN FREE R VALUE : 0.3840 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 13505 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 2 REMARK 3 SOLVENT ATOMS : 0 REMARK 3 REMARK 3 B VALUES. REMARK 3 B VALUE TYPE : LIKELY RESIDUAL REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 11.41 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -4.77000 REMARK 3 B22 (A**2) : 0.04000 REMARK 3 B33 (A**2) : 4.73000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.461 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.289 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.256 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 28.209 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.945 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.922 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 13807 ; 0.013 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): 9244 ; 0.002 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 18717 ; 1.500 ; 1.950 REMARK 3 BOND ANGLES OTHERS (DEGREES): 22545 ; 0.908 ; 3.001 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 1694 ;11.264 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 661 ;38.123 ;24.962 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 2348 ;17.830 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 57 ;16.494 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 2054 ; 0.085 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 15424 ; 0.004 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 2812 ; 0.001 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 3019 ; 0.229 ; 0.200 REMARK 3 NON-BONDED CONTACTS OTHERS (A): 9500 ; 0.206 ; 0.200 REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 6822 ; 0.197 ; 0.200 REMARK 3 NON-BONDED TORSION OTHERS (A): 7686 ; 0.091 ; 0.200 REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 278 ; 0.165 ; 0.200 REMARK 3 H-BOND (X...Y) OTHERS (A): 3 ; 0.027 ; 0.200 REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): 3 ; 0.134 ; 0.200 REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 8 ; 0.220 ; 0.200 REMARK 3 SYMMETRY VDW OTHERS (A): 26 ; 0.224 ; 0.200 REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 5 ; 0.206 ; 0.200 REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 8626 ; 0.537 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 3436 ; 0.078 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 13654 ; 0.907 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 5924 ; 1.209 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 5063 ; 1.968 ; 4.500 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 35 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : C 1 C 120 REMARK 3 ORIGIN FOR THE GROUP (A): -62.8574 -44.7157 57.8033 REMARK 3 T TENSOR REMARK 3 T11: 0.2106 T22: -0.1701 REMARK 3 T33: 0.0060 T12: -0.1345 REMARK 3 T13: 0.2420 T23: -0.1399 REMARK 3 L TENSOR REMARK 3 L11: 4.8415 L22: 0.4845 REMARK 3 L33: 3.7552 L12: 1.3061 REMARK 3 L13: -3.3725 L23: -1.3408 REMARK 3 S TENSOR REMARK 3 S11: -0.1145 S12: 0.0482 S13: -0.3401 REMARK 3 S21: 0.3123 S22: -0.3568 S23: 0.1216 REMARK 3 S31: 0.4488 S32: -0.1375 S33: 0.4712 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : C 121 C 137 REMARK 3 ORIGIN FOR THE GROUP (A): -84.2427 -26.9465 91.6820 REMARK 3 T TENSOR REMARK 3 T11: -0.0162 T22: -0.0819 REMARK 3 T33: -0.0652 T12: -0.0569 REMARK 3 T13: 0.1407 T23: -0.1817 REMARK 3 L TENSOR REMARK 3 L11: 8.1381 L22: 44.7733 REMARK 3 L33: 14.2188 L12: -8.5304 REMARK 3 L13: -1.8561 L23: 23.6909 REMARK 3 S TENSOR REMARK 3 S11: -0.7019 S12: -0.5780 S13: 0.4190 REMARK 3 S21: 1.3243 S22: 0.1744 S23: -0.3409 REMARK 3 S31: 0.3086 S32: -1.0589 S33: 0.5275 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : C 138 C 145 REMARK 3 ORIGIN FOR THE GROUP (A): -79.2179 -45.9420 80.0905 REMARK 3 T TENSOR REMARK 3 T11: -0.0063 T22: -0.0766 REMARK 3 T33: -0.0893 T12: 0.0024 REMARK 3 T13: 0.1555 T23: -0.2567 REMARK 3 L TENSOR REMARK 3 L11: 7.6265 L22: 27.7135 REMARK 3 L33: 12.8702 L12: -0.2318 REMARK 3 L13: -9.3194 L23: 6.6917 REMARK 3 S TENSOR REMARK 3 S11: -0.1525 S12: -0.2064 S13: -0.8477 REMARK 3 S21: 0.8019 S22: 0.0116 S23: 0.2870 REMARK 3 S31: -0.6633 S32: -0.0920 S33: 0.1409 REMARK 3 REMARK 3 TLS GROUP : 4 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : C 146 C 216 REMARK 3 ORIGIN FOR THE GROUP (A): -88.0001 -38.0836 83.1678 REMARK 3 T TENSOR REMARK 3 T11: -0.1346 T22: 0.0693 REMARK 3 T33: -0.0373 T12: -0.1525 REMARK 3 T13: 0.1868 T23: -0.2070 REMARK 3 L TENSOR REMARK 3 L11: 2.6848 L22: 11.6437 REMARK 3 L33: 5.0769 L12: -1.0963 REMARK 3 L13: -2.4851 L23: 3.5317 REMARK 3 S TENSOR REMARK 3 S11: 0.0987 S12: -0.2146 S13: -0.1408 REMARK 3 S21: -0.1404 S22: -0.0850 S23: 0.7909 REMARK 3 S31: -0.2962 S32: -0.4425 S33: -0.0137 REMARK 3 REMARK 3 TLS GROUP : 5 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : D 2 D 78 REMARK 3 ORIGIN FOR THE GROUP (A): -54.2048 -22.4455 58.6270 REMARK 3 T TENSOR REMARK 3 T11: 0.0557 T22: -0.2295 REMARK 3 T33: -0.0531 T12: -0.0916 REMARK 3 T13: 0.1426 T23: 0.0115 REMARK 3 L TENSOR REMARK 3 L11: 4.0705 L22: 3.2579 REMARK 3 L33: 5.6574 L12: -0.4104 REMARK 3 L13: -2.8569 L23: 1.2792 REMARK 3 S TENSOR REMARK 3 S11: 0.2255 S12: 0.0048 S13: 0.3253 REMARK 3 S21: 0.6841 S22: -0.1756 S23: 0.1816 REMARK 3 S31: -0.3182 S32: 0.2254 S33: -0.0499 REMARK 3 REMARK 3 TLS GROUP : 6 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : D 79 D 87 REMARK 3 ORIGIN FOR THE GROUP (A): -59.7603 -15.3365 59.0147 REMARK 3 T TENSOR REMARK 3 T11: 0.1662 T22: 0.0833 REMARK 3 T33: 0.0632 T12: -0.0531 REMARK 3 T13: 0.2497 T23: -0.0678 REMARK 3 L TENSOR REMARK 3 L11: 44.6618 L22: 15.0196 REMARK 3 L33: 0.9421 L12: -16.8030 REMARK 3 L13: 3.0974 L23: -3.6804 REMARK 3 S TENSOR REMARK 3 S11: 0.9023 S12: 2.6209 S13: -0.2302 REMARK 3 S21: -0.4988 S22: -0.7790 S23: 0.2232 REMARK 3 S31: -0.7008 S32: 0.2509 S33: -0.1234 REMARK 3 REMARK 3 TLS GROUP : 7 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : D 88 D 109 REMARK 3 ORIGIN FOR THE GROUP (A): -54.5023 -30.8471 58.8154 REMARK 3 T TENSOR REMARK 3 T11: -0.0172 T22: -0.1740 REMARK 3 T33: -0.0820 T12: -0.1383 REMARK 3 T13: 0.1066 T23: 0.0026 REMARK 3 L TENSOR REMARK 3 L11: 10.4790 L22: 6.5006 REMARK 3 L33: 7.6524 L12: -4.5367 REMARK 3 L13: -6.5763 L23: 4.7881 REMARK 3 S TENSOR REMARK 3 S11: -0.1278 S12: -0.3258 S13: 0.4086 REMARK 3 S21: 0.9367 S22: 0.0363 S23: 0.1479 REMARK 3 S31: 0.5771 S32: 0.3643 S33: 0.0915 REMARK 3 REMARK 3 TLS GROUP : 8 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : D 110 D 145 REMARK 3 ORIGIN FOR THE GROUP (A): -73.6265 -28.8073 84.8943 REMARK 3 T TENSOR REMARK 3 T11: -0.1071 T22: -0.0061 REMARK 3 T33: 0.0806 T12: -0.1060 REMARK 3 T13: 0.0922 T23: -0.3520 REMARK 3 L TENSOR REMARK 3 L11: 1.9039 L22: 6.5994 REMARK 3 L33: 6.4268 L12: -1.1950 REMARK 3 L13: -0.5192 L23: 0.2487 REMARK 3 S TENSOR REMARK 3 S11: 0.3638 S12: -0.3571 S13: 0.3649 REMARK 3 S21: 0.7683 S22: 0.3899 S23: 0.7933 REMARK 3 S31: -0.3277 S32: -0.1219 S33: -0.7537 REMARK 3 REMARK 3 TLS GROUP : 9 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : D 146 D 218 REMARK 3 ORIGIN FOR THE GROUP (A): -70.4296 -30.0847 86.8133 REMARK 3 T TENSOR REMARK 3 T11: 0.0150 T22: -0.1600 REMARK 3 T33: -0.0665 T12: -0.1502 REMARK 3 T13: 0.2300 T23: -0.4063 REMARK 3 L TENSOR REMARK 3 L11: 4.4798 L22: 6.7836 REMARK 3 L33: 5.5064 L12: -1.1356 REMARK 3 L13: -0.6831 L23: -2.2868 REMARK 3 S TENSOR REMARK 3 S11: 0.0288 S12: -0.5205 S13: 0.1377 REMARK 3 S21: 0.3177 S22: 0.3266 S23: -0.4331 REMARK 3 S31: -0.2205 S32: 0.3247 S33: -0.3554 REMARK 3 REMARK 3 TLS GROUP : 10 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 2 A 44 REMARK 3 ORIGIN FOR THE GROUP (A): 41.7694 -8.3343 9.1067 REMARK 3 T TENSOR REMARK 3 T11: -0.2691 T22: 0.0164 REMARK 3 T33: -0.1563 T12: -0.0649 REMARK 3 T13: 0.0442 T23: 0.2372 REMARK 3 L TENSOR REMARK 3 L11: 9.7397 L22: 5.5732 REMARK 3 L33: 5.6289 L12: -0.2367 REMARK 3 L13: 1.1373 L23: -0.0375 REMARK 3 S TENSOR REMARK 3 S11: 0.0372 S12: 0.4127 S13: 0.1756 REMARK 3 S21: -0.2995 S22: -0.0978 S23: -0.4483 REMARK 3 S31: -0.0511 S32: 0.5039 S33: 0.0606 REMARK 3 REMARK 3 TLS GROUP : 11 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 45 A 82 REMARK 3 ORIGIN FOR THE GROUP (A): 37.4766 -16.8207 27.8546 REMARK 3 T TENSOR REMARK 3 T11: -0.3347 T22: -0.0015 REMARK 3 T33: -0.1071 T12: -0.0219 REMARK 3 T13: -0.0374 T23: 0.0779 REMARK 3 L TENSOR REMARK 3 L11: 5.4862 L22: 4.3596 REMARK 3 L33: 6.1495 L12: 2.2951 REMARK 3 L13: -0.6731 L23: -3.3269 REMARK 3 S TENSOR REMARK 3 S11: -0.0152 S12: -0.5490 S13: 0.8402 REMARK 3 S21: 0.2437 S22: -0.3296 S23: 0.0205 REMARK 3 S31: -0.3976 S32: 0.3127 S33: 0.3447 REMARK 3 REMARK 3 TLS GROUP : 12 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 83 A 153 REMARK 3 ORIGIN FOR THE GROUP (A): 32.7679 -3.1882 9.2113 REMARK 3 T TENSOR REMARK 3 T11: -0.1211 T22: -0.0683 REMARK 3 T33: -0.2320 T12: -0.0127 REMARK 3 T13: 0.0060 T23: 0.2159 REMARK 3 L TENSOR REMARK 3 L11: 3.8898 L22: 2.8171 REMARK 3 L33: 1.7674 L12: 0.0994 REMARK 3 L13: -0.2231 L23: -0.1687 REMARK 3 S TENSOR REMARK 3 S11: -0.0010 S12: 0.4136 S13: 0.5004 REMARK 3 S21: -0.3633 S22: -0.0438 S23: -0.2535 REMARK 3 S31: -0.4573 S32: 0.3013 S33: 0.0448 REMARK 3 REMARK 3 TLS GROUP : 13 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 154 A 163 REMARK 3 ORIGIN FOR THE GROUP (A): 31.8111 -16.0801 24.8093 REMARK 3 T TENSOR REMARK 3 T11: -0.3272 T22: -0.1435 REMARK 3 T33: -0.0413 T12: -0.0252 REMARK 3 T13: 0.0851 T23: 0.0924 REMARK 3 L TENSOR REMARK 3 L11: 7.1968 L22: 22.0020 REMARK 3 L33: 28.4910 L12: -10.1843 REMARK 3 L13: 14.3023 L23: -19.5222 REMARK 3 S TENSOR REMARK 3 S11: 0.6655 S12: -0.8614 S13: 1.3525 REMARK 3 S21: 0.9987 S22: 0.4431 S23: 0.9286 REMARK 3 S31: -0.2658 S32: -0.6548 S33: -1.1086 REMARK 3 REMARK 3 TLS GROUP : 14 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 164 A 243 REMARK 3 ORIGIN FOR THE GROUP (A): 21.6363 -12.1067 20.1081 REMARK 3 T TENSOR REMARK 3 T11: -0.2807 T22: -0.0880 REMARK 3 T33: -0.2329 T12: -0.0374 REMARK 3 T13: -0.0069 T23: 0.0918 REMARK 3 L TENSOR REMARK 3 L11: 3.0370 L22: 2.6256 REMARK 3 L33: 1.8502 L12: -1.0135 REMARK 3 L13: -0.1023 L23: -0.3802 REMARK 3 S TENSOR REMARK 3 S11: 0.1104 S12: -0.1815 S13: -0.1182 REMARK 3 S21: 0.2476 S22: -0.0615 S23: 0.1144 REMARK 3 S31: -0.2107 S32: -0.0555 S33: -0.0489 REMARK 3 REMARK 3 TLS GROUP : 15 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 244 A 308 REMARK 3 ORIGIN FOR THE GROUP (A): 13.9563 -0.2895 21.9239 REMARK 3 T TENSOR REMARK 3 T11: -0.1003 T22: -0.0626 REMARK 3 T33: -0.0734 T12: 0.0377 REMARK 3 T13: -0.0172 T23: 0.0768 REMARK 3 L TENSOR REMARK 3 L11: 2.8467 L22: 2.9977 REMARK 3 L33: 2.6263 L12: 0.9128 REMARK 3 L13: -1.4769 L23: -2.0580 REMARK 3 S TENSOR REMARK 3 S11: 0.1875 S12: -0.2735 S13: 0.1305 REMARK 3 S21: 0.2750 S22: -0.2985 S23: -0.0639 REMARK 3 S31: -0.6154 S32: -0.0479 S33: 0.1110 REMARK 3 REMARK 3 TLS GROUP : 16 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 309 A 357 REMARK 3 ORIGIN FOR THE GROUP (A): 15.7948 2.9075 6.7631 REMARK 3 T TENSOR REMARK 3 T11: 0.0291 T22: -0.0313 REMARK 3 T33: -0.2228 T12: 0.0864 REMARK 3 T13: -0.0391 T23: 0.1811 REMARK 3 L TENSOR REMARK 3 L11: 1.6089 L22: 9.2861 REMARK 3 L33: 1.3953 L12: 0.6551 REMARK 3 L13: -0.5046 L23: -1.6091 REMARK 3 S TENSOR REMARK 3 S11: 0.0522 S12: 0.6215 S13: 0.1879 REMARK 3 S21: -0.6002 S22: 0.0521 S23: 0.3438 REMARK 3 S31: -0.4308 S32: -0.3360 S33: -0.1043 REMARK 3 REMARK 3 TLS GROUP : 17 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 358 A 431 REMARK 3 ORIGIN FOR THE GROUP (A): 22.3611 -28.8237 20.9991 REMARK 3 T TENSOR REMARK 3 T11: -0.3082 T22: -0.1972 REMARK 3 T33: -0.0075 T12: -0.0363 REMARK 3 T13: -0.0183 T23: 0.1131 REMARK 3 L TENSOR REMARK 3 L11: 3.4864 L22: 1.4781 REMARK 3 L33: 7.6496 L12: -0.4355 REMARK 3 L13: -1.4995 L23: -0.8420 REMARK 3 S TENSOR REMARK 3 S11: 0.0874 S12: 0.0220 S13: -0.5533 REMARK 3 S21: -0.1989 S22: 0.0988 S23: 0.2404 REMARK 3 S31: 0.2926 S32: -0.2460 S33: -0.1862 REMARK 3 REMARK 3 TLS GROUP : 18 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 453 A 469 REMARK 3 ORIGIN FOR THE GROUP (A): 11.5867 -20.5783 39.5160 REMARK 3 T TENSOR REMARK 3 T11: -0.4160 T22: 0.0516 REMARK 3 T33: -0.0387 T12: -0.0398 REMARK 3 T13: 0.0413 T23: 0.1812 REMARK 3 L TENSOR REMARK 3 L11: 7.2287 L22: 17.4410 REMARK 3 L33: 8.0852 L12: -5.9644 REMARK 3 L13: 5.2609 L23: -9.1618 REMARK 3 S TENSOR REMARK 3 S11: -0.1423 S12: -0.4574 S13: -0.6113 REMARK 3 S21: 0.3041 S22: 0.0483 S23: 0.5037 REMARK 3 S31: -0.3640 S32: -0.0215 S33: 0.0940 REMARK 3 REMARK 3 TLS GROUP : 19 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 470 A 488 REMARK 3 ORIGIN FOR THE GROUP (A): -7.5279 5.4373 21.1125 REMARK 3 T TENSOR REMARK 3 T11: 0.0473 T22: -0.0362 REMARK 3 T33: 0.1636 T12: 0.0017 REMARK 3 T13: 0.2035 T23: 0.0345 REMARK 3 L TENSOR REMARK 3 L11: 11.4704 L22: 7.8824 REMARK 3 L33: 10.9245 L12: -8.8677 REMARK 3 L13: 8.9464 L23: -8.4163 REMARK 3 S TENSOR REMARK 3 S11: 0.4575 S12: 0.5997 S13: 0.2833 REMARK 3 S21: -0.3011 S22: -0.3435 S23: -0.4639 REMARK 3 S31: -0.3871 S32: 0.7959 S33: -0.1140 REMARK 3 REMARK 3 TLS GROUP : 20 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 493 A 507 REMARK 3 ORIGIN FOR THE GROUP (A): 10.1408 -8.7629 1.5652 REMARK 3 T TENSOR REMARK 3 T11: -0.2112 T22: -0.1006 REMARK 3 T33: -0.1116 T12: 0.0091 REMARK 3 T13: -0.1620 T23: -0.0059 REMARK 3 L TENSOR REMARK 3 L11: 16.2697 L22: 11.4969 REMARK 3 L33: 16.2269 L12: -1.0038 REMARK 3 L13: -4.2227 L23: -1.9423 REMARK 3 S TENSOR REMARK 3 S11: 0.2328 S12: 0.4708 S13: 0.0861 REMARK 3 S21: -0.3699 S22: 0.0191 S23: 0.3390 REMARK 3 S31: -0.9465 S32: -1.0625 S33: -0.2519 REMARK 3 REMARK 3 TLS GROUP : 21 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 508 A 533 REMARK 3 ORIGIN FOR THE GROUP (A): 34.3511 3.2689 15.5869 REMARK 3 T TENSOR REMARK 3 T11: -0.1302 T22: -0.0560 REMARK 3 T33: 0.0521 T12: -0.1951 REMARK 3 T13: 0.0203 T23: -0.0008 REMARK 3 L TENSOR REMARK 3 L11: 3.3479 L22: 6.4664 REMARK 3 L33: 8.9735 L12: -1.7249 REMARK 3 L13: -0.3643 L23: -2.1595 REMARK 3 S TENSOR REMARK 3 S11: 0.1458 S12: 0.1463 S13: 0.6954 REMARK 3 S21: -0.0995 S22: -0.3030 S23: -0.1097 REMARK 3 S31: -0.0862 S32: -0.7012 S33: 0.1572 REMARK 3 REMARK 3 TLS GROUP : 22 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 534 A 556 REMARK 3 ORIGIN FOR THE GROUP (A): 12.8096 -25.7156 45.6727 REMARK 3 T TENSOR REMARK 3 T11: -0.1218 T22: 0.1394 REMARK 3 T33: 0.0456 T12: -0.0611 REMARK 3 T13: 0.0265 T23: 0.3920 REMARK 3 L TENSOR REMARK 3 L11: 12.6128 L22: 9.1302 REMARK 3 L33: 3.1996 L12: 5.1230 REMARK 3 L13: 1.9714 L23: 2.8909 REMARK 3 S TENSOR REMARK 3 S11: -0.1530 S12: -1.1085 S13: -0.2517 REMARK 3 S21: -0.0954 S22: 0.4382 S23: 0.4272 REMARK 3 S31: -0.5875 S32: -0.1290 S33: -0.2852 REMARK 3 REMARK 3 TLS GROUP : 23 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 557 A 621 REMARK 3 ORIGIN FOR THE GROUP (A): 9.4293 -50.8900 36.9124 REMARK 3 T TENSOR REMARK 3 T11: -0.0322 T22: -0.1526 REMARK 3 T33: 0.7194 T12: -0.0676 REMARK 3 T13: 0.1647 T23: 0.4076 REMARK 3 L TENSOR REMARK 3 L11: 7.6976 L22: 9.0359 REMARK 3 L33: 6.8165 L12: -0.4835 REMARK 3 L13: 2.6162 L23: 3.3292 REMARK 3 S TENSOR REMARK 3 S11: 0.0262 S12: -0.5151 S13: -1.0485 REMARK 3 S21: 0.8544 S22: -0.2695 S23: -0.1888 REMARK 3 S31: 0.8644 S32: 0.3178 S33: 0.2433 REMARK 3 REMARK 3 TLS GROUP : 24 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 627 A 688 REMARK 3 ORIGIN FOR THE GROUP (A): -9.0666 -18.7610 31.0341 REMARK 3 T TENSOR REMARK 3 T11: -0.3809 T22: -0.0607 REMARK 3 T33: 0.1288 T12: -0.0591 REMARK 3 T13: -0.0018 T23: 0.1310 REMARK 3 L TENSOR REMARK 3 L11: 2.3730 L22: 6.6126 REMARK 3 L33: 0.8079 L12: -1.2156 REMARK 3 L13: -0.0248 L23: -0.6834 REMARK 3 S TENSOR REMARK 3 S11: 0.1686 S12: -0.1476 S13: -0.7450 REMARK 3 S21: 0.2709 S22: -0.0742 S23: 0.0854 REMARK 3 S31: -0.0310 S32: 0.0153 S33: -0.0944 REMARK 3 REMARK 3 TLS GROUP : 25 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 689 A 872 REMARK 3 ORIGIN FOR THE GROUP (A): -5.6774 -19.6482 22.2473 REMARK 3 T TENSOR REMARK 3 T11: -0.3000 T22: -0.1199 REMARK 3 T33: 0.0964 T12: -0.0044 REMARK 3 T13: 0.0135 T23: -0.0300 REMARK 3 L TENSOR REMARK 3 L11: 2.8719 L22: 5.2758 REMARK 3 L33: 1.1316 L12: -1.9901 REMARK 3 L13: 0.1839 L23: -1.0389 REMARK 3 S TENSOR REMARK 3 S11: 0.1901 S12: 0.2299 S13: -0.6373 REMARK 3 S21: -0.5153 S22: -0.1284 S23: -0.0212 REMARK 3 S31: 0.0409 S32: -0.0897 S33: -0.0617 REMARK 3 REMARK 3 TLS GROUP : 26 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 873 A 890 REMARK 3 ORIGIN FOR THE GROUP (A): -21.6547 -28.2922 33.7581 REMARK 3 T TENSOR REMARK 3 T11: -0.3752 T22: 0.1250 REMARK 3 T33: 0.1355 T12: -0.0352 REMARK 3 T13: -0.0601 T23: 0.0929 REMARK 3 L TENSOR REMARK 3 L11: 3.6145 L22: 8.1041 REMARK 3 L33: 4.2969 L12: 2.7538 REMARK 3 L13: -2.8231 L23: 1.3936 REMARK 3 S TENSOR REMARK 3 S11: 0.2148 S12: -0.1516 S13: -0.7135 REMARK 3 S21: -0.0095 S22: -0.5320 S23: -0.5416 REMARK 3 S31: 0.3528 S32: 0.8221 S33: 0.3171 REMARK 3 REMARK 3 TLS GROUP : 27 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 891 A 908 REMARK 3 ORIGIN FOR THE GROUP (A): -26.6664 -28.3291 40.9205 REMARK 3 T TENSOR REMARK 3 T11: -0.2283 T22: 0.0363 REMARK 3 T33: -0.2161 T12: -0.0392 REMARK 3 T13: -0.0349 T23: 0.1602 REMARK 3 L TENSOR REMARK 3 L11: 4.1795 L22: 0.8850 REMARK 3 L33: 6.1874 L12: -0.9121 REMARK 3 L13: 1.9477 L23: -1.3335 REMARK 3 S TENSOR REMARK 3 S11: 0.0680 S12: -0.0866 S13: -0.2135 REMARK 3 S21: 0.7797 S22: 0.0924 S23: -1.1118 REMARK 3 S31: -0.3833 S32: 0.5187 S33: -0.1604 REMARK 3 REMARK 3 TLS GROUP : 28 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 909 A 923 REMARK 3 ORIGIN FOR THE GROUP (A): -35.3053 -31.3905 41.5066 REMARK 3 T TENSOR REMARK 3 T11: -0.2911 T22: -0.0901 REMARK 3 T33: -0.1495 T12: -0.0406 REMARK 3 T13: -0.0332 T23: 0.1613 REMARK 3 L TENSOR REMARK 3 L11: 10.2389 L22: 4.5076 REMARK 3 L33: 7.0371 L12: -4.4574 REMARK 3 L13: -3.8236 L23: 3.0031 REMARK 3 S TENSOR REMARK 3 S11: 0.3343 S12: -0.4406 S13: 0.2927 REMARK 3 S21: 0.1098 S22: -0.1282 S23: -0.1329 REMARK 3 S31: -0.0055 S32: 0.5153 S33: -0.2060 REMARK 3 REMARK 3 TLS GROUP : 29 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 924 A 962 REMARK 3 ORIGIN FOR THE GROUP (A): -37.0691 -22.7292 31.6815 REMARK 3 T TENSOR REMARK 3 T11: -0.3412 T22: -0.0854 REMARK 3 T33: -0.1555 T12: 0.0171 REMARK 3 T13: -0.0112 T23: 0.1290 REMARK 3 L TENSOR REMARK 3 L11: 4.8729 L22: 1.3148 REMARK 3 L33: 1.0482 L12: 1.0747 REMARK 3 L13: -0.9528 L23: -0.0566 REMARK 3 S TENSOR REMARK 3 S11: 0.0763 S12: 0.1573 S13: 0.4687 REMARK 3 S21: 0.2321 S22: -0.0853 S23: 0.1478 REMARK 3 S31: -0.2355 S32: -0.0175 S33: 0.0090 REMARK 3 REMARK 3 TLS GROUP : 30 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 963 A 989 REMARK 3 ORIGIN FOR THE GROUP (A): -41.0983 -17.4976 30.5817 REMARK 3 T TENSOR REMARK 3 T11: -0.2560 T22: -0.0555 REMARK 3 T33: -0.0758 T12: 0.0187 REMARK 3 T13: 0.0076 T23: 0.1218 REMARK 3 L TENSOR REMARK 3 L11: 8.4069 L22: 7.9816 REMARK 3 L33: 2.6707 L12: 5.7884 REMARK 3 L13: 0.2328 L23: -2.4466 REMARK 3 S TENSOR REMARK 3 S11: -0.1027 S12: -0.2851 S13: 1.0354 REMARK 3 S21: 0.1653 S22: -0.2828 S23: 0.2268 REMARK 3 S31: -0.8017 S32: -0.1212 S33: 0.3855 REMARK 3 REMARK 3 TLS GROUP : 31 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 990 A 1050 REMARK 3 ORIGIN FOR THE GROUP (A): -40.9190 -22.5668 21.7623 REMARK 3 T TENSOR REMARK 3 T11: -0.2579 T22: -0.0289 REMARK 3 T33: -0.1805 T12: 0.0244 REMARK 3 T13: 0.0004 T23: 0.1375 REMARK 3 L TENSOR REMARK 3 L11: 3.8134 L22: 2.7969 REMARK 3 L33: 3.8398 L12: 1.3519 REMARK 3 L13: 0.1184 L23: -2.7490 REMARK 3 S TENSOR REMARK 3 S11: -0.1930 S12: 0.4685 S13: 0.6982 REMARK 3 S21: 0.1498 S22: 0.1492 S23: 0.1452 REMARK 3 S31: -0.3307 S32: 0.1161 S33: 0.0438 REMARK 3 REMARK 3 TLS GROUP : 32 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 1051 A 1165 REMARK 3 ORIGIN FOR THE GROUP (A): -39.8062 -44.1915 27.1090 REMARK 3 T TENSOR REMARK 3 T11: -0.2293 T22: -0.0363 REMARK 3 T33: -0.2743 T12: -0.0046 REMARK 3 T13: 0.0375 T23: 0.0908 REMARK 3 L TENSOR REMARK 3 L11: 1.3234 L22: 3.0415 REMARK 3 L33: 1.2742 L12: 0.1400 REMARK 3 L13: -0.1013 L23: -0.0431 REMARK 3 S TENSOR REMARK 3 S11: -0.0949 S12: 0.1947 S13: -0.0660 REMARK 3 S21: 0.0039 S22: 0.0142 S23: -0.0866 REMARK 3 S31: 0.3671 S32: 0.0902 S33: 0.0807 REMARK 3 REMARK 3 TLS GROUP : 33 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 1166 A 1259 REMARK 3 ORIGIN FOR THE GROUP (A): -32.8475 -62.4162 21.3251 REMARK 3 T TENSOR REMARK 3 T11: -0.1153 T22: -0.1670 REMARK 3 T33: -0.1595 T12: 0.1219 REMARK 3 T13: 0.0688 T23: 0.1121 REMARK 3 L TENSOR REMARK 3 L11: 4.2098 L22: 6.8500 REMARK 3 L33: 6.3844 L12: 0.5888 REMARK 3 L13: -0.6030 L23: 1.6633 REMARK 3 S TENSOR REMARK 3 S11: 0.1608 S12: 0.2773 S13: -0.2529 REMARK 3 S21: -0.0134 S22: -0.0128 S23: -0.2987 REMARK 3 S31: 0.8660 S32: 0.2249 S33: -0.1480 REMARK 3 REMARK 3 TLS GROUP : 34 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 1260 A 1281 REMARK 3 ORIGIN FOR THE GROUP (A): -34.6349 -55.7375 9.5740 REMARK 3 T TENSOR REMARK 3 T11: -0.1668 T22: 0.0147 REMARK 3 T33: -0.2063 T12: -0.0202 REMARK 3 T13: 0.1179 T23: 0.0300 REMARK 3 L TENSOR REMARK 3 L11: 1.0067 L22: 7.7254 REMARK 3 L33: 17.0422 L12: -2.7708 REMARK 3 L13: -1.1986 L23: 2.0559 REMARK 3 S TENSOR REMARK 3 S11: 0.2216 S12: 0.6749 S13: 0.2112 REMARK 3 S21: -0.5537 S22: 0.1389 S23: -0.3006 REMARK 3 S31: -0.3732 S32: 0.5905 S33: -0.3604 REMARK 3 REMARK 3 TLS GROUP : 35 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 1282 A 1294 REMARK 3 ORIGIN FOR THE GROUP (A): -45.6414 -47.5397 32.4167 REMARK 3 T TENSOR REMARK 3 T11: -0.2360 T22: -0.1878 REMARK 3 T33: -0.3761 T12: -0.0446 REMARK 3 T13: 0.0628 T23: 0.1556 REMARK 3 L TENSOR REMARK 3 L11: 17.7215 L22: 15.2474 REMARK 3 L33: 3.9106 L12: -6.5104 REMARK 3 L13: 0.5747 L23: 3.1934 REMARK 3 S TENSOR REMARK 3 S11: -0.0396 S12: -0.4965 S13: 0.1095 REMARK 3 S21: 0.3529 S22: -0.0841 S23: 0.2894 REMARK 3 S31: 0.6936 S32: -0.4287 S33: 0.1237 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.40 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING REMARK 3 POSITIONS REMARK 4 REMARK 4 2NYY COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-NOV-06. REMARK 100 THE RCSB ID CODE IS RCSB040476. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 01-FEB-05 REMARK 200 TEMPERATURE (KELVIN) : 100.0 REMARK 200 PH : 5.50 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : SSRL REMARK 200 BEAMLINE : BL11-1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0000 REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL, PARALELL (SI 111) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : MAR SCANNER 345 MM PLATE REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 87498 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.600 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 89.4 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : 0.09500 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.61 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.68 REMARK 200 COMPLETENESS FOR SHELL (%) : 44.8 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 0.38800 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: MOLREP REMARK 200 STARTING MODEL: PDB ENTRY 3BTA REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 65.94 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.61 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 8% PEG 20000, 8% PEG 550 MME, 200 MM REMARK 280 CALCIUM ACETATE, 100 MM SODIUM ACETATE, PH 5.50, VAPOR DIFFUSION, REMARK 280 SITTING DROP, TEMPERATURE 297K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 X+1/2,-Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 49.02300 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 98.12500 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 74.12450 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 98.12500 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 49.02300 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 74.12450 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 5710 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 70030 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -70.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C, D REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 GLY A 433 REMARK 465 ILE A 434 REMARK 465 ILE A 435 REMARK 465 THR A 436 REMARK 465 SER A 437 REMARK 465 LYS A 438 REMARK 465 THR A 439 REMARK 465 LYS A 440 REMARK 465 SER A 441 REMARK 465 LEU A 442 REMARK 465 ASP A 443 REMARK 465 LYS A 444 REMARK 465 GLY A 445 REMARK 465 TYR A 446 REMARK 465 ASN A 447 REMARK 465 LYS A 448 REMARK 465 ALA A 449 REMARK 465 LEU A 450 REMARK 465 ASN A 451 REMARK 465 ASP A 452 REMARK 465 ALA A 490 REMARK 465 GLU A 491 REMARK 465 GLU A 492 REMARK 465 THR A 623 REMARK 465 THR A 624 REMARK 465 ASP A 625 REMARK 465 LYS A 626 REMARK 465 LEU A 1296 REMARK 465 GLU C 217 REMARK 465 CYS C 218 REMARK 465 GLN D 1 REMARK 465 LYS D 219 REMARK 465 SER D 220 REMARK 465 CYS D 221 REMARK 465 ASP D 222 REMARK 465 LYS D 223 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 LYS A 542 CD CE NZ REMARK 470 LYS A 547 CG CD CE NZ REMARK 470 GLU A 560 CB CG CD OE1 OE2 REMARK 470 HIS A 561 CB CG ND1 CD2 CE1 NE2 REMARK 470 LYS A 563 CB CG CD CE NZ REMARK 470 SER A 564 CB OG REMARK 470 ARG A 565 CB CG CD NE CZ NH1 NH2 REMARK 470 ILE A 566 CB CG1 CG2 CD1 REMARK 470 ASN A 645 CB CG OD1 REMARK 470 MET A 646 CB CG SD CE REMARK 470 LEU A 647 CG CD1 CD2 REMARK 470 TYR A 648 CB CG CD1 CD2 CE1 CE2 CZ REMARK 470 TYR A 648 OH REMARK 470 LYS A 649 CB CG CD CE NZ REMARK 470 ASP A 650 CB CG OD1 OD2 REMARK 470 THR A 755 CB OG1 CG2 REMARK 470 GLU A 756 CB CG CD OE1 OE2 REMARK 470 GLU A 757 CB CG CD OE1 OE2 REMARK 470 GLU A 758 CB CG CD OE1 OE2 REMARK 470 LYS A 759 CB CG CD CE NZ REMARK 470 ASN A 760 CB CG OD1 REMARK 470 ASN A 761 CB CG OD1 REMARK 470 ASP A 989 CB CG OD1 OD2 REMARK 470 GLN A 991 CG CD OE1 NE2 REMARK 470 ASN A1046 CG OD1 REMARK 470 ILE A1047 CG1 CG2 CD1 REMARK 470 SER A1167 CB OG REMARK 470 ASN A1169 CB CG OD1 REMARK 470 LYS A1170 CB CG CD CE NZ REMARK 470 ASP C 171 CG OD1 OD2 REMARK 470 LYS C 173 CB CG CD CE NZ REMARK 470 LYS D 134 CG CD CE NZ REMARK 470 SER D 137 CB OG REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 GLN A 7 144.34 -39.77 REMARK 500 VAL A 17 -70.93 -110.13 REMARK 500 ASN A 40 129.30 -37.68 REMARK 500 PHE A 51 -15.61 -151.23 REMARK 500 GLU A 55 32.17 -97.08 REMARK 500 ARG A 105 -5.21 -57.77 REMARK 500 SER A 121 97.48 36.55 REMARK 500 LEU A 149 121.18 -174.50 REMARK 500 VAL A 172 -51.15 -134.26 REMARK 500 LEU A 200 -37.77 -145.88 REMARK 500 ASN A 205 72.39 -166.37 REMARK 500 ALA A 210 -68.08 -162.25 REMARK 500 THR A 247 -8.88 -149.46 REMARK 500 MET A 253 108.18 -57.34 REMARK 500 SER A 254 -33.50 -27.84 REMARK 500 LEU A 256 102.98 178.76 REMARK 500 ILE A 303 119.09 -164.82 REMARK 500 TYR A 349 91.59 -68.90 REMARK 500 ARG A 363 150.15 -43.10 REMARK 500 THR A 365 133.96 178.61 REMARK 500 TYR A 384 125.60 -170.98 REMARK 500 ALA A 399 -131.58 -72.60 REMARK 500 ASN A 409 50.31 -106.34 REMARK 500 MET A 411 6.67 -66.15 REMARK 500 ASP A 509 -147.53 -142.70 REMARK 500 ASN A 510 72.83 45.08 REMARK 500 ASN A 533 -19.67 98.84 REMARK 500 LYS A 541 93.76 70.08 REMARK 500 GLU A 560 17.02 106.90 REMARK 500 LYS A 563 -97.94 -135.23 REMARK 500 ARG A 565 -17.41 91.43 REMARK 500 ILE A 566 -155.90 -33.60 REMARK 500 ALA A 567 45.91 72.85 REMARK 500 VAL A 572 97.16 62.35 REMARK 500 ALA A 575 -60.22 -93.10 REMARK 500 LEU A 576 -71.86 23.20 REMARK 500 ASN A 578 -136.30 -141.56 REMARK 500 ARG A 581 91.83 -46.46 REMARK 500 PHE A 586 -147.40 -106.49 REMARK 500 ASP A 589 -42.25 -13.04 REMARK 500 ALA A 597 52.86 85.78 REMARK 500 TRP A 606 -58.41 16.00 REMARK 500 VAL A 607 -71.96 -68.16 REMARK 500 GLU A 608 -56.88 -20.90 REMARK 500 VAL A 621 -162.34 -117.53 REMARK 500 ASN A 642 69.61 61.53 REMARK 500 ASN A 645 12.77 98.60 REMARK 500 LYS A 649 -160.49 -113.44 REMARK 500 ASP A 651 65.71 -106.34 REMARK 500 ALA A 672 76.74 -109.11 REMARK 500 REMARK 500 THIS ENTRY HAS 122 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 LYS A 6 GLN A 7 129.40 REMARK 500 ARG A 105 MET A 106 -149.55 REMARK 500 TRP A 118 GLY A 119 42.56 REMARK 500 PRO A 532 ASN A 533 41.39 REMARK 500 ILE A 534 GLU A 535 -139.91 REMARK 500 ASN A 539 GLY A 540 -143.15 REMARK 500 GLY A 540 LYS A 541 38.41 REMARK 500 PHE A 559 GLU A 560 65.34 REMARK 500 GLU A 560 HIS A 561 -82.80 REMARK 500 HIS A 561 GLY A 562 82.17 REMARK 500 SER A 564 ARG A 565 98.77 REMARK 500 ARG A 565 ILE A 566 141.93 REMARK 500 ASN A 573 GLU A 574 57.47 REMARK 500 GLU A 574 ALA A 575 144.29 REMARK 500 ALA A 575 LEU A 576 141.34 REMARK 500 ASN A 578 PRO A 579 38.97 REMARK 500 SER A 580 ARG A 581 119.18 REMARK 500 PHE A 585 PHE A 586 145.12 REMARK 500 PHE A 586 SER A 587 -124.99 REMARK 500 SER A 587 SER A 588 -148.04 REMARK 500 PHE A 603 LEU A 604 -93.33 REMARK 500 GLY A 605 TRP A 606 106.32 REMARK 500 GLY A 644 ASN A 645 -74.90 REMARK 500 ASN A 645 MET A 646 -132.25 REMARK 500 LEU A 647 TYR A 648 -148.73 REMARK 500 LYS A 649 ASP A 650 -142.41 REMARK 500 ASP A 650 ASP A 651 141.32 REMARK 500 GLN A 753 TYR A 754 -146.87 REMARK 500 TYR A 754 THR A 755 -103.88 REMARK 500 GLU A 757 GLU A 758 -147.65 REMARK 500 GLU A 758 LYS A 759 61.91 REMARK 500 THR A 847 ASP A 848 147.13 REMARK 500 SER A 885 ASN A 886 149.82 REMARK 500 ASP A 989 THR A 990 -87.88 REMARK 500 GLU A 992 ILE A 993 52.69 REMARK 500 LYS A 994 GLN A 995 143.07 REMARK 500 SER A 1167 GLY A 1168 -120.59 REMARK 500 ASP A 1228 GLN A 1229 90.62 REMARK 500 GLN A 1229 GLY A 1230 145.01 REMARK 500 THR A 1232 ASN A 1233 -137.81 REMARK 500 HIS A 1253 GLN A 1254 138.69 REMARK 500 GLN A 1254 PHE A 1255 91.46 REMARK 500 PHE A 1255 ASN A 1256 -138.02 REMARK 500 ASN A 1256 ASN A 1257 -132.32 REMARK 500 ASN A 1257 ILE A 1258 -130.12 REMARK 500 ILE A 1258 ALA A 1259 -147.10 REMARK 500 SER C 172 LYS C 173 112.47 REMARK 500 LYS C 173 ASP C 174 143.83 REMARK 500 SER D 132 SER D 133 77.00 REMARK 500 SER D 135 THR D 136 59.17 REMARK 500 REMARK 500 THIS ENTRY HAS 53 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 1 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 GLU A 262 OE1 REMARK 620 2 GLU A 262 OE2 66.3 REMARK 620 3 HIS A 223 NE2 140.3 82.0 REMARK 620 4 HIS A 227 NE2 94.3 139.2 94.8 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA A1297 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 GLU A 347 OE2 REMARK 620 2 GLU A 279 OE2 71.6 REMARK 620 N 1 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 1 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 1297 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2NZ9 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF BOTULINUM NEUROTOXIN TYPE A COMPLEXED REMARK 900 WITH MONOCLONAL ANTIBODY AR2 REMARK 999 REMARK 999 SEQUENCE REMARK 999 THERE IS NO AMINOACID SEQUENCE DATABASE REFERENCE AVAILABLE REMARK 999 FOR THE CR1 MONOCLONAL ANTIBODY LIGHT AND HEAVY CHAINS