REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.30 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.4.0066 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) : 2.30 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 94.5 REMARK 3 NUMBER OF REFLECTIONS : 67977 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) : 0.173 REMARK 3 R VALUE (WORKING SET) : 0.170 REMARK 3 FREE R VALUE : 0.226 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 3449 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) : 2.30 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.36 REMARK 3 REFLECTION IN BIN (WORKING SET) : 1716 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 34.50 REMARK 3 BIN R VALUE (WORKING SET) : 0.2150 REMARK 3 BIN FREE R VALUE SET COUNT : 103 REMARK 3 BIN FREE R VALUE : 0.2770 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 9365 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 32 REMARK 3 SOLVENT ATOMS : 700 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 18.03 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.10000 REMARK 3 B22 (A**2) : 0.10000 REMARK 3 B33 (A**2) : -0.14000 REMARK 3 B12 (A**2) : 0.05000 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): 0.263 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.213 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.148 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 11.537 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.958 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.931 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 9612 ; 0.009 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): 6422 ; 0.001 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 13048 ; 1.142 ; 1.953 REMARK 3 BOND ANGLES OTHERS (DEGREES): 15697 ; 0.807 ; 3.003 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 1203 ; 6.463 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 393 ;33.834 ;24.529 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1600 ;14.058 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 32 ;15.029 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1459 ; 0.066 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 10640 ; 0.004 ; 0.021 REMARK 3 GENERAL PLANES OTHERS (A): 1932 ; 0.001 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL 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): 6014 ; 1.108 ; 3.000 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 2445 ; 0.208 ; 3.000 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 9723 ; 1.840 ; 5.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3598 ; 1.292 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 3324 ; 1.948 ; 5.000 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 : 37 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 : A 128 A 160 REMARK 3 ORIGIN FOR THE GROUP (A): 49.7410 -32.1610 14.4070 REMARK 3 T TENSOR REMARK 3 T11: 0.0975 T22: 0.1224 REMARK 3 T33: 0.0454 T12: 0.0726 REMARK 3 T13: 0.0070 T23: 0.0064 REMARK 3 L TENSOR REMARK 3 L11: 5.1584 L22: 2.3698 REMARK 3 L33: 5.3379 L12: 1.1114 REMARK 3 L13: 3.5519 L23: 2.3697 REMARK 3 S TENSOR REMARK 3 S11: -0.1650 S12: -0.3525 S13: 0.2009 REMARK 3 S21: 0.0650 S22: 0.0553 S23: 0.0679 REMARK 3 S31: -0.3449 S32: -0.3219 S33: 0.1096 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 : A 161 A 179 REMARK 3 ORIGIN FOR THE GROUP (A): 57.7870 -35.6210 15.3560 REMARK 3 T TENSOR REMARK 3 T11: 0.0829 T22: 0.1877 REMARK 3 T33: 0.1082 T12: 0.0596 REMARK 3 T13: -0.0518 T23: -0.0080 REMARK 3 L TENSOR REMARK 3 L11: 3.6459 L22: 3.9569 REMARK 3 L33: 6.5147 L12: 2.4578 REMARK 3 L13: 4.1423 L23: 2.4849 REMARK 3 S TENSOR REMARK 3 S11: -0.1329 S12: -0.3077 S13: 0.1433 REMARK 3 S21: 0.1672 S22: -0.0391 S23: -0.1716 REMARK 3 S31: -0.1720 S32: 0.2148 S33: 0.1721 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 : A 180 A 200 REMARK 3 ORIGIN FOR THE GROUP (A): 61.5810 -27.9010 12.9830 REMARK 3 T TENSOR REMARK 3 T11: 0.0902 T22: 0.1194 REMARK 3 T33: 0.1390 T12: -0.0128 REMARK 3 T13: -0.0356 T23: -0.0324 REMARK 3 L TENSOR REMARK 3 L11: 6.9078 L22: 4.7826 REMARK 3 L33: 11.2424 L12: -1.7290 REMARK 3 L13: 2.4363 L23: 0.6680 REMARK 3 S TENSOR REMARK 3 S11: -0.1953 S12: -0.2779 S13: 0.5282 REMARK 3 S21: 0.0978 S22: 0.1819 S23: -0.1383 REMARK 3 S31: -0.4117 S32: 0.1890 S33: 0.0135 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 : A 201 A 263 REMARK 3 ORIGIN FOR THE GROUP (A): 54.8110 -43.8700 14.8120 REMARK 3 T TENSOR REMARK 3 T11: 0.1342 T22: 0.1533 REMARK 3 T33: 0.1417 T12: 0.1080 REMARK 3 T13: 0.0216 T23: 0.0339 REMARK 3 L TENSOR REMARK 3 L11: 2.4444 L22: 2.0175 REMARK 3 L33: 4.0659 L12: -0.5341 REMARK 3 L13: 0.5778 L23: 0.1741 REMARK 3 S TENSOR REMARK 3 S11: -0.2264 S12: -0.1979 S13: -0.1841 REMARK 3 S21: 0.1394 S22: 0.1336 S23: -0.1386 REMARK 3 S31: 0.3021 S32: 0.2743 S33: 0.0929 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 : A 264 A 297 REMARK 3 ORIGIN FOR THE GROUP (A): 41.9140 -42.8460 20.6410 REMARK 3 T TENSOR REMARK 3 T11: 0.1656 T22: 0.2249 REMARK 3 T33: 0.0879 T12: 0.1044 REMARK 3 T13: 0.0566 T23: 0.0816 REMARK 3 L TENSOR REMARK 3 L11: 4.2204 L22: 3.9865 REMARK 3 L33: 5.1362 L12: -2.1100 REMARK 3 L13: -0.9116 L23: 1.0910 REMARK 3 S TENSOR REMARK 3 S11: -0.1357 S12: -0.2963 S13: -0.2136 REMARK 3 S21: -0.0414 S22: 0.1381 S23: 0.0243 REMARK 3 S31: -0.0385 S32: -0.5471 S33: -0.0025 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 : A 298 A 307 REMARK 3 ORIGIN FOR THE GROUP (A): 52.4290 -39.2470 31.2890 REMARK 3 T TENSOR REMARK 3 T11: 0.3123 T22: 0.4175 REMARK 3 T33: 0.1060 T12: 0.2950 REMARK 3 T13: 0.0495 T23: 0.0587 REMARK 3 L TENSOR REMARK 3 L11: 9.9860 L22: 63.9642 REMARK 3 L33: 2.7882 L12: -7.7181 REMARK 3 L13: 1.1097 L23: -5.9381 REMARK 3 S TENSOR REMARK 3 S11: 0.0358 S12: -1.1744 S13: -0.1721 REMARK 3 S21: 0.0052 S22: -0.3265 S23: -0.6867 REMARK 3 S31: -0.1391 S32: 0.9107 S33: 0.2908 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 : B 128 B 188 REMARK 3 ORIGIN FOR THE GROUP (A): 8.9160 -83.5420 15.6160 REMARK 3 T TENSOR REMARK 3 T11: 0.1392 T22: 0.1012 REMARK 3 T33: 0.1332 T12: -0.0657 REMARK 3 T13: -0.0229 T23: -0.0254 REMARK 3 L TENSOR REMARK 3 L11: 4.2400 L22: 2.2716 REMARK 3 L33: 3.4322 L12: 1.0786 REMARK 3 L13: -2.2120 L23: -1.4871 REMARK 3 S TENSOR REMARK 3 S11: 0.2745 S12: -0.1850 S13: 0.0708 REMARK 3 S21: 0.2001 S22: -0.1428 S23: 0.2653 REMARK 3 S31: 0.0197 S32: -0.0668 S33: -0.1316 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 : B 189 B 200 REMARK 3 ORIGIN FOR THE GROUP (A): 4.4510 -91.3630 11.9370 REMARK 3 T TENSOR REMARK 3 T11: 0.1682 T22: 0.1206 REMARK 3 T33: 0.2729 T12: -0.0357 REMARK 3 T13: -0.0631 T23: -0.0219 REMARK 3 L TENSOR REMARK 3 L11: 10.1658 L22: 13.7777 REMARK 3 L33: 12.9735 L12: 6.7046 REMARK 3 L13: -7.9724 L23: -7.5702 REMARK 3 S TENSOR REMARK 3 S11: 0.0766 S12: 0.0029 S13: 0.0518 REMARK 3 S21: 0.0130 S22: 0.2059 S23: 0.6750 REMARK 3 S31: 0.9843 S32: -0.2827 S33: -0.2826 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 : B 201 B 267 REMARK 3 ORIGIN FOR THE GROUP (A): 10.5420 -72.7740 14.8380 REMARK 3 T TENSOR REMARK 3 T11: 0.1336 T22: 0.0568 REMARK 3 T33: 0.2182 T12: -0.0623 REMARK 3 T13: 0.0696 T23: -0.0509 REMARK 3 L TENSOR REMARK 3 L11: 3.2969 L22: 4.2521 REMARK 3 L33: 3.5083 L12: 0.3853 REMARK 3 L13: -1.1071 L23: 0.1902 REMARK 3 S TENSOR REMARK 3 S11: 0.3108 S12: -0.1628 S13: 0.3800 REMARK 3 S21: 0.2977 S22: -0.2513 S23: 0.5362 REMARK 3 S31: -0.3063 S32: -0.0328 S33: -0.0595 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 : B 268 B 281 REMARK 3 ORIGIN FOR THE GROUP (A): 21.3870 -66.3920 18.5230 REMARK 3 T TENSOR REMARK 3 T11: 0.3363 T22: 0.2451 REMARK 3 T33: 0.3821 T12: -0.1646 REMARK 3 T13: 0.0979 T23: -0.0904 REMARK 3 L TENSOR REMARK 3 L11: 9.0210 L22: 1.8780 REMARK 3 L33: 28.8309 L12: 1.8764 REMARK 3 L13: -6.9968 L23: 4.4455 REMARK 3 S TENSOR REMARK 3 S11: 0.4147 S12: -0.9864 S13: 0.4643 REMARK 3 S21: 0.0167 S22: 0.5292 S23: -0.5540 REMARK 3 S31: -1.0581 S32: 2.1401 S33: -0.9439 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 : B 282 B 292 REMARK 3 ORIGIN FOR THE GROUP (A): 20.3790 -77.1380 25.3480 REMARK 3 T TENSOR REMARK 3 T11: 0.2612 T22: 0.2332 REMARK 3 T33: 0.1883 T12: -0.1578 REMARK 3 T13: 0.0341 T23: -0.0466 REMARK 3 L TENSOR REMARK 3 L11: 5.3879 L22: 10.1601 REMARK 3 L33: 2.9892 L12: -4.0169 REMARK 3 L13: 2.6204 L23: -5.4589 REMARK 3 S TENSOR REMARK 3 S11: 0.1688 S12: -0.2596 S13: 0.2282 REMARK 3 S21: 1.0636 S22: -0.1093 S23: -0.6112 REMARK 3 S31: -0.2068 S32: 0.5709 S33: -0.0595 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 : B 293 B 307 REMARK 3 ORIGIN FOR THE GROUP (A): 12.7720 -79.7700 31.4260 REMARK 3 T TENSOR REMARK 3 T11: 0.2571 T22: 0.4378 REMARK 3 T33: 0.0829 T12: -0.0184 REMARK 3 T13: -0.0929 T23: -0.0655 REMARK 3 L TENSOR REMARK 3 L11: 4.6707 L22: 26.1338 REMARK 3 L33: 1.4016 L12: -5.4527 REMARK 3 L13: -2.5577 L23: 3.1278 REMARK 3 S TENSOR REMARK 3 S11: -0.1635 S12: -0.3737 S13: 0.0658 REMARK 3 S21: 0.7527 S22: 0.2151 S23: -0.3994 REMARK 3 S31: 0.2695 S32: -0.2339 S33: -0.0516 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 : H 1 H 24 REMARK 3 ORIGIN FOR THE GROUP (A): 22.6130 -51.4230 -12.1870 REMARK 3 T TENSOR REMARK 3 T11: 0.1352 T22: 0.2800 REMARK 3 T33: 0.1870 T12: -0.1342 REMARK 3 T13: 0.0337 T23: -0.0913 REMARK 3 L TENSOR REMARK 3 L11: 4.2311 L22: 2.4803 REMARK 3 L33: 6.6184 L12: -0.7518 REMARK 3 L13: 3.5879 L23: -1.4238 REMARK 3 S TENSOR REMARK 3 S11: 0.3958 S12: 0.0414 S13: -0.9622 REMARK 3 S21: -0.2813 S22: -0.0323 S23: 0.1821 REMARK 3 S31: 0.6092 S32: -0.4443 S33: -0.3636 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 : H 25 H 82 REMARK 3 ORIGIN FOR THE GROUP (A): 26.6590 -44.6840 -3.7780 REMARK 3 T TENSOR REMARK 3 T11: 0.0930 T22: 0.2354 REMARK 3 T33: 0.1163 T12: -0.0639 REMARK 3 T13: 0.0704 T23: -0.0874 REMARK 3 L TENSOR REMARK 3 L11: 5.2925 L22: 3.0655 REMARK 3 L33: 3.7998 L12: -0.2540 REMARK 3 L13: 0.4568 L23: 0.1032 REMARK 3 S TENSOR REMARK 3 S11: -0.1267 S12: -0.0289 S13: -0.0383 REMARK 3 S21: 0.1990 S22: -0.0645 S23: 0.1065 REMARK 3 S31: 0.0510 S32: -0.4300 S33: 0.1913 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 : H 83 H 102 REMARK 3 ORIGIN FOR THE GROUP (A): 25.2400 -42.7060 -10.1940 REMARK 3 T TENSOR REMARK 3 T11: 0.0848 T22: 0.2977 REMARK 3 T33: 0.1335 T12: -0.0230 REMARK 3 T13: 0.0618 T23: -0.0689 REMARK 3 L TENSOR REMARK 3 L11: 5.0774 L22: 0.2546 REMARK 3 L33: 3.2225 L12: 0.9687 REMARK 3 L13: 2.5530 L23: 0.7156 REMARK 3 S TENSOR REMARK 3 S11: -0.1655 S12: 0.2635 S13: 0.1010 REMARK 3 S21: 0.0475 S22: -0.0129 S23: 0.0819 REMARK 3 S31: -0.0764 S32: -0.4740 S33: 0.1785 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 : H 103 H 143 REMARK 3 ORIGIN FOR THE GROUP (A): 24.3270 -46.5650 -25.3220 REMARK 3 T TENSOR REMARK 3 T11: 0.0928 T22: 0.3941 REMARK 3 T33: 0.2175 T12: -0.0196 REMARK 3 T13: 0.0592 T23: -0.0621 REMARK 3 L TENSOR REMARK 3 L11: 0.4530 L22: 0.9993 REMARK 3 L33: 1.4504 L12: 0.3547 REMARK 3 L13: 0.7578 L23: 0.2303 REMARK 3 S TENSOR REMARK 3 S11: 0.0509 S12: -0.0307 S13: 0.0231 REMARK 3 S21: -0.0447 S22: -0.0320 S23: 0.0494 REMARK 3 S31: 0.2645 S32: -0.1809 S33: -0.0190 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 : H 144 H 200 REMARK 3 ORIGIN FOR THE GROUP (A): 23.6600 -49.7480 -42.1620 REMARK 3 T TENSOR REMARK 3 T11: 0.0593 T22: 0.1909 REMARK 3 T33: 0.1632 T12: -0.0789 REMARK 3 T13: -0.0082 T23: -0.0335 REMARK 3 L TENSOR REMARK 3 L11: 1.7652 L22: 1.9161 REMARK 3 L33: 4.4471 L12: -0.3009 REMARK 3 L13: -0.1886 L23: 0.8376 REMARK 3 S TENSOR REMARK 3 S11: 0.0982 S12: -0.3067 S13: 0.1729 REMARK 3 S21: -0.1607 S22: 0.0128 S23: -0.1517 REMARK 3 S31: -0.1545 S32: 0.2688 S33: -0.1110 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 : H 201 H 220 REMARK 3 ORIGIN FOR THE GROUP (A): 18.7200 -57.1440 -41.8340 REMARK 3 T TENSOR REMARK 3 T11: 0.1487 T22: 0.2153 REMARK 3 T33: 0.2289 T12: -0.0619 REMARK 3 T13: -0.0587 T23: -0.0035 REMARK 3 L TENSOR REMARK 3 L11: 6.1447 L22: 3.1004 REMARK 3 L33: 17.3881 L12: 0.0637 REMARK 3 L13: -8.5121 L23: -0.7615 REMARK 3 S TENSOR REMARK 3 S11: -0.1432 S12: 0.0427 S13: -0.4028 REMARK 3 S21: -0.2482 S22: -0.0843 S23: 0.2152 REMARK 3 S31: 0.6368 S32: -0.7426 S33: 0.2274 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 : L 2 L 29 REMARK 3 ORIGIN FOR THE GROUP (A): 43.5130 -28.8900 -19.5910 REMARK 3 T TENSOR REMARK 3 T11: 0.1690 T22: 0.1339 REMARK 3 T33: 0.1319 T12: -0.0223 REMARK 3 T13: -0.0338 T23: 0.0758 REMARK 3 L TENSOR REMARK 3 L11: 3.6264 L22: 2.4937 REMARK 3 L33: 13.3704 L12: -1.8545 REMARK 3 L13: -5.1865 L23: 5.0830 REMARK 3 S TENSOR REMARK 3 S11: 0.1384 S12: 0.3859 S13: 0.3147 REMARK 3 S21: -0.1719 S22: 0.0699 S23: -0.0131 REMARK 3 S31: -0.9035 S32: -0.1925 S33: -0.2083 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 : L 30 L 78 REMARK 3 ORIGIN FOR THE GROUP (A): 46.4960 -37.8040 -14.7820 REMARK 3 T TENSOR REMARK 3 T11: 0.0537 T22: 0.0969 REMARK 3 T33: 0.0462 T12: -0.0305 REMARK 3 T13: 0.0023 T23: 0.0039 REMARK 3 L TENSOR REMARK 3 L11: 3.9707 L22: 1.1568 REMARK 3 L33: 5.4557 L12: -0.8151 REMARK 3 L13: -1.1269 L23: 1.1810 REMARK 3 S TENSOR REMARK 3 S11: -0.1713 S12: 0.2297 S13: -0.0915 REMARK 3 S21: -0.0427 S22: 0.1019 S23: -0.1492 REMARK 3 S31: 0.1822 S32: 0.2268 S33: 0.0695 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 : L 79 L 104 REMARK 3 ORIGIN FOR THE GROUP (A): 40.1870 -36.0880 -18.0990 REMARK 3 T TENSOR REMARK 3 T11: 0.0772 T22: 0.2036 REMARK 3 T33: 0.1094 T12: -0.0657 REMARK 3 T13: -0.0152 T23: 0.0028 REMARK 3 L TENSOR REMARK 3 L11: 5.3760 L22: 1.7728 REMARK 3 L33: 12.7055 L12: -1.6407 REMARK 3 L13: -4.2787 L23: 1.6579 REMARK 3 S TENSOR REMARK 3 S11: -0.0559 S12: 0.7930 S13: -0.0222 REMARK 3 S21: -0.0849 S22: -0.0799 S23: 0.0361 REMARK 3 S31: -0.3496 S32: -0.7216 S33: 0.1357 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 : L 105 L 129 REMARK 3 ORIGIN FOR THE GROUP (A): 24.4010 -40.8140 -47.8860 REMARK 3 T TENSOR REMARK 3 T11: 0.0960 T22: 0.1536 REMARK 3 T33: 0.1403 T12: -0.0298 REMARK 3 T13: 0.0086 T23: -0.0450 REMARK 3 L TENSOR REMARK 3 L11: 8.4373 L22: 1.0655 REMARK 3 L33: 1.8533 L12: 0.9454 REMARK 3 L13: 1.4197 L23: -0.2617 REMARK 3 S TENSOR REMARK 3 S11: -0.1484 S12: -0.0728 S13: -0.1385 REMARK 3 S21: -0.1894 S22: 0.0893 S23: 0.1788 REMARK 3 S31: -0.1636 S32: -0.0253 S33: 0.0591 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 : L 130 L 160 REMARK 3 ORIGIN FOR THE GROUP (A): 25.1170 -32.2270 -45.8270 REMARK 3 T TENSOR REMARK 3 T11: 0.1621 T22: 0.1698 REMARK 3 T33: 0.2491 T12: -0.0641 REMARK 3 T13: -0.0085 T23: -0.0926 REMARK 3 L TENSOR REMARK 3 L11: 11.8630 L22: 0.8561 REMARK 3 L33: 0.8318 L12: 1.4263 REMARK 3 L13: 2.4429 L23: 0.4521 REMARK 3 S TENSOR REMARK 3 S11: -0.1600 S12: -0.7153 S13: 1.3524 REMARK 3 S21: -0.1214 S22: -0.1335 S23: 0.2166 REMARK 3 S31: -0.2150 S32: -0.0268 S33: 0.2935 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 : L 161 L 211 REMARK 3 ORIGIN FOR THE GROUP (A): 24.5670 -35.4690 -48.6120 REMARK 3 T TENSOR REMARK 3 T11: 0.1785 T22: 0.1056 REMARK 3 T33: 0.2227 T12: -0.0514 REMARK 3 T13: -0.0294 T23: -0.0642 REMARK 3 L TENSOR REMARK 3 L11: 8.3435 L22: 1.5394 REMARK 3 L33: 2.2287 L12: 1.4480 REMARK 3 L13: 1.5251 L23: 0.1975 REMARK 3 S TENSOR REMARK 3 S11: -0.1342 S12: 0.0586 S13: 0.6864 REMARK 3 S21: -0.2872 S22: 0.0448 S23: 0.4032 REMARK 3 S31: -0.2593 S32: -0.0197 S33: 0.0894 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 : X 1 X 23 REMARK 3 ORIGIN FOR THE GROUP (A): 44.0190 -70.0930 -10.7920 REMARK 3 T TENSOR REMARK 3 T11: -0.0087 T22: 0.4632 REMARK 3 T33: 0.1691 T12: -0.1391 REMARK 3 T13: -0.0204 T23: 0.1131 REMARK 3 L TENSOR REMARK 3 L11: 19.9389 L22: 4.3370 REMARK 3 L33: 5.0150 L12: -4.3967 REMARK 3 L13: -8.3168 L23: 2.9011 REMARK 3 S TENSOR REMARK 3 S11: 0.4206 S12: 0.7768 S13: 0.5818 REMARK 3 S21: -0.1747 S22: -0.2045 S23: -0.4419 REMARK 3 S31: -0.4268 S32: 0.5888 S33: -0.2161 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 : X 24 X 94 REMARK 3 ORIGIN FOR THE GROUP (A): 40.4170 -75.9890 -3.1550 REMARK 3 T TENSOR REMARK 3 T11: -0.0338 T22: 0.2417 REMARK 3 T33: 0.1259 T12: -0.0434 REMARK 3 T13: -0.0723 T23: 0.0700 REMARK 3 L TENSOR REMARK 3 L11: 4.1585 L22: 2.0196 REMARK 3 L33: 4.0565 L12: 1.2462 REMARK 3 L13: -0.2321 L23: 0.4063 REMARK 3 S TENSOR REMARK 3 S11: 0.1068 S12: 0.1094 S13: -0.1671 REMARK 3 S21: 0.2637 S22: -0.1032 S23: -0.2843 REMARK 3 S31: 0.0981 S32: 0.6641 S33: -0.0037 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 : X 95 X 125 REMARK 3 ORIGIN FOR THE GROUP (A): 36.9700 -75.4380 -9.8640 REMARK 3 T TENSOR REMARK 3 T11: -0.0657 T22: 0.2443 REMARK 3 T33: 0.0827 T12: -0.0186 REMARK 3 T13: -0.0720 T23: 0.0438 REMARK 3 L TENSOR REMARK 3 L11: 4.7923 L22: 1.4682 REMARK 3 L33: 5.2372 L12: 2.2520 REMARK 3 L13: -3.6391 L23: -1.5977 REMARK 3 S TENSOR REMARK 3 S11: 0.0216 S12: 0.3908 S13: 0.0830 REMARK 3 S21: 0.1941 S22: -0.0071 S23: -0.2273 REMARK 3 S31: 0.0222 S32: 0.4473 S33: -0.0144 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 : X 126 X 143 REMARK 3 ORIGIN FOR THE GROUP (A): 41.5820 -70.6150 -49.1080 REMARK 3 T TENSOR REMARK 3 T11: 0.0843 T22: 0.3141 REMARK 3 T33: 0.1616 T12: 0.0903 REMARK 3 T13: 0.0335 T23: 0.0646 REMARK 3 L TENSOR REMARK 3 L11: 15.0694 L22: 1.5541 REMARK 3 L33: 17.3754 L12: -4.6115 REMARK 3 L13: 11.9915 L23: -4.5555 REMARK 3 S TENSOR REMARK 3 S11: 0.0540 S12: 0.9310 S13: 0.3234 REMARK 3 S21: -0.1907 S22: -0.3270 S23: -0.2758 REMARK 3 S31: -0.3206 S32: 0.9267 S33: 0.2729 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 : X 144 X 206 REMARK 3 ORIGIN FOR THE GROUP (A): 41.9460 -71.2570 -38.4490 REMARK 3 T TENSOR REMARK 3 T11: -0.0652 T22: 0.2652 REMARK 3 T33: 0.0578 T12: 0.0281 REMARK 3 T13: 0.0426 T23: 0.0060 REMARK 3 L TENSOR REMARK 3 L11: 3.7278 L22: 2.7980 REMARK 3 L33: 5.1921 L12: -2.2332 REMARK 3 L13: 2.4864 L23: -2.5999 REMARK 3 S TENSOR REMARK 3 S11: 0.0614 S12: -0.2106 S13: -0.0327 REMARK 3 S21: 0.1328 S22: -0.0725 S23: -0.4492 REMARK 3 S31: -0.3302 S32: 0.4115 S33: 0.0110 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 : X 207 X 220 REMARK 3 ORIGIN FOR THE GROUP (A): 48.4850 -64.9750 -36.7510 REMARK 3 T TENSOR REMARK 3 T11: -0.0421 T22: 0.2389 REMARK 3 T33: 0.1918 T12: -0.0446 REMARK 3 T13: 0.0221 T23: 0.0557 REMARK 3 L TENSOR REMARK 3 L11: 7.2537 L22: 12.2488 REMARK 3 L33: 18.4834 L12: 0.9726 REMARK 3 L13: 4.9368 L23: -3.4498 REMARK 3 S TENSOR REMARK 3 S11: -0.6643 S12: 0.2724 S13: 1.0250 REMARK 3 S21: 1.0179 S22: -0.5244 S23: -1.3657 REMARK 3 S31: -2.6464 S32: 1.2582 S33: 1.1888 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 : Y 2 Y 24 REMARK 3 ORIGIN FOR THE GROUP (A): 21.1120 -91.4920 -19.0610 REMARK 3 T TENSOR REMARK 3 T11: 0.1595 T22: 0.1663 REMARK 3 T33: 0.1840 T12: 0.0366 REMARK 3 T13: -0.0144 T23: -0.0757 REMARK 3 L TENSOR REMARK 3 L11: 3.0079 L22: 3.2887 REMARK 3 L33: 12.6454 L12: -1.7456 REMARK 3 L13: 3.6983 L23: -4.8244 REMARK 3 S TENSOR REMARK 3 S11: 0.2627 S12: 0.2771 S13: -0.3117 REMARK 3 S21: -0.2329 S22: -0.0527 S23: -0.0839 REMARK 3 S31: 1.0383 S32: 0.0755 S33: -0.2101 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 : Y 25 Y 80 REMARK 3 ORIGIN FOR THE GROUP (A): 19.5770 -83.4080 -12.6390 REMARK 3 T TENSOR REMARK 3 T11: 0.0503 T22: 0.1245 REMARK 3 T33: 0.0961 T12: -0.0164 REMARK 3 T13: -0.0029 T23: 0.0225 REMARK 3 L TENSOR REMARK 3 L11: 3.4241 L22: 0.6513 REMARK 3 L33: 6.0081 L12: -0.6655 REMARK 3 L13: 2.1212 L23: -0.4020 REMARK 3 S TENSOR REMARK 3 S11: 0.0310 S12: 0.3513 S13: -0.1200 REMARK 3 S21: -0.0862 S22: 0.0519 S23: -0.0033 REMARK 3 S31: 0.0340 S32: -0.0315 S33: -0.0830 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 : Y 81 Y 104 REMARK 3 ORIGIN FOR THE GROUP (A): 26.5760 -85.8040 -14.4000 REMARK 3 T TENSOR REMARK 3 T11: 0.0266 T22: 0.1948 REMARK 3 T33: 0.1411 T12: 0.0314 REMARK 3 T13: 0.0190 T23: -0.0112 REMARK 3 L TENSOR REMARK 3 L11: 2.9660 L22: 1.7642 REMARK 3 L33: 14.4013 L12: 0.3673 REMARK 3 L13: 2.2506 L23: -1.9205 REMARK 3 S TENSOR REMARK 3 S11: -0.0839 S12: 0.5548 S13: -0.0412 REMARK 3 S21: -0.0406 S22: 0.0034 S23: -0.1469 REMARK 3 S31: 0.4303 S32: 0.7659 S33: 0.0804 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 : Y 105 Y 139 REMARK 3 ORIGIN FOR THE GROUP (A): 38.8640 -80.3940 -45.2760 REMARK 3 T TENSOR REMARK 3 T11: 0.0626 T22: 0.4209 REMARK 3 T33: 0.0935 T12: 0.1015 REMARK 3 T13: 0.0270 T23: 0.0562 REMARK 3 L TENSOR REMARK 3 L11: 5.4639 L22: 3.0842 REMARK 3 L33: 4.1080 L12: 0.7706 REMARK 3 L13: -2.1092 L23: 0.1318 REMARK 3 S TENSOR REMARK 3 S11: 0.2164 S12: 0.3724 S13: -0.1112 REMARK 3 S21: -0.2122 S22: -0.0695 S23: -0.5640 REMARK 3 S31: 0.0379 S32: 0.4073 S33: -0.1469 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 : Y 140 Y 159 REMARK 3 ORIGIN FOR THE GROUP (A): 42.3160 -91.5960 -46.3020 REMARK 3 T TENSOR REMARK 3 T11: 0.2272 T22: 0.5060 REMARK 3 T33: 0.4764 T12: 0.1987 REMARK 3 T13: 0.1336 T23: -0.0587 REMARK 3 L TENSOR REMARK 3 L11: 16.9500 L22: 3.0237 REMARK 3 L33: 1.4328 L12: 3.5067 REMARK 3 L13: -3.2741 L23: -2.0336 REMARK 3 S TENSOR REMARK 3 S11: -0.5029 S12: 0.0328 S13: -1.7476 REMARK 3 S21: -0.3118 S22: 0.0189 S23: -0.7910 REMARK 3 S31: 0.8280 S32: 0.4992 S33: 0.4841 REMARK 3 REMARK 3 TLS GROUP : 36 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : Y 160 Y 187 REMARK 3 ORIGIN FOR THE GROUP (A): 40.8000 -82.5410 -41.7870 REMARK 3 T TENSOR REMARK 3 T11: 0.1461 T22: 0.4110 REMARK 3 T33: 0.2138 T12: 0.1223 REMARK 3 T13: 0.0201 T23: 0.0091 REMARK 3 L TENSOR REMARK 3 L11: 26.8122 L22: 2.0584 REMARK 3 L33: 8.5358 L12: -2.7937 REMARK 3 L13: -7.9881 L23: 0.9466 REMARK 3 S TENSOR REMARK 3 S11: 0.0889 S12: 0.0775 S13: -0.6799 REMARK 3 S21: -0.2210 S22: -0.0594 S23: -0.4972 REMARK 3 S31: 0.2276 S32: 0.3132 S33: -0.0296 REMARK 3 REMARK 3 TLS GROUP : 37 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : Y 188 Y 210 REMARK 3 ORIGIN FOR THE GROUP (A): 39.3870 -87.5460 -53.4880 REMARK 3 T TENSOR REMARK 3 T11: 0.5423 T22: 0.7761 REMARK 3 T33: 0.3537 T12: 0.2275 REMARK 3 T13: 0.2157 T23: -0.1421 REMARK 3 L TENSOR REMARK 3 L11: 12.9496 L22: 4.0599 REMARK 3 L33: 3.5803 L12: 4.5892 REMARK 3 L13: 0.0879 L23: -0.9755 REMARK 3 S TENSOR REMARK 3 S11: -0.5109 S12: 0.5908 S13: -0.6853 REMARK 3 S21: -0.8458 S22: 0.4014 S23: -0.6720 REMARK 3 S31: 0.9406 S32: 1.1547 S33: 0.1096 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL WITH MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.20 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 REMARK 3 RIDING POSITIONS REMARK 4 REMARK 4 3HI6 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-JUN-09. REMARK 100 THE RCSB ID CODE IS RCSB053163. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 28-JUN-07 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 5.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 19-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9793688 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL REMARK 200 DATA SCALING SOFTWARE : HKL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 70437 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.300 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 97.8 REMARK 200 DATA REDUNDANCY : 7.400 REMARK 200 R MERGE (I) : 0.08400 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 10.5000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.35 REMARK 200 COMPLETENESS FOR SHELL (%) : 78.8 REMARK 200 DATA REDUNDANCY IN SHELL : 4.90 REMARK 200 R MERGE FOR SHELL (I) : 0.47400 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: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 60.18 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.09 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 2M (NH4)2SO4, 0.1M NAAC, PH 5.5, REMARK 280 VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+2/3 REMARK 290 3555 -X+Y,-X,Z+1/3 REMARK 290 4555 -X,-Y,Z+1/2 REMARK 290 5555 Y,-X+Y,Z+1/6 REMARK 290 6555 X-Y,X,Z+5/6 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 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 107.36667 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 53.68333 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 80.52500 REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 26.84167 REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 134.20833 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3 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: 5280 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 26760 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -60.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, X, Y 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 350 REMARK 350 BIOMOLECULE: 2 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: 5590 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 26680 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -84.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, H, L 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 350 REMARK 350 BIOMOLECULE: 3 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 12580 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 51720 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -159.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, H, L, X, Y 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 CYS H 134 REMARK 465 SER H 135 REMARK 465 ARG H 136 REMARK 465 SER H 137 REMARK 465 THR H 138 REMARK 465 SER H 139 REMARK 465 GLU H 140 REMARK 465 GLN L 0 REMARK 465 ASP L 1 REMARK 465 CYS X 134 REMARK 465 SER X 135 REMARK 465 ARG X 136 REMARK 465 GLN Y 0 REMARK 465 ASP Y 1 REMARK 465 GLY Y 211 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 GLU X 140 CB CG CD OE1 OE2 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O HOH H 227 O HOH H 448 2.16 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O HOH A 438 O HOH H 675 4545 1.83 REMARK 500 REMARK 500 REMARK: NULL 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 CYS A 161 53.40 -96.85 REMARK 500 SER A 174 -112.11 -142.03 REMARK 500 LEU A 204 -134.26 -113.45 REMARK 500 SER B 174 -109.25 -150.23 REMARK 500 LEU B 204 -135.91 -115.56 REMARK 500 ASP B 297 39.93 -99.19 REMARK 500 ALA H 92 166.03 178.62 REMARK 500 PHE H 102 -52.63 71.95 REMARK 500 TRP H 103 32.53 -146.51 REMARK 500 ASP H 108 -69.15 -97.53 REMARK 500 ALA L 51 -43.92 77.87 REMARK 500 SER L 93 -159.69 -127.02 REMARK 500 PHE X 102 -51.98 77.64 REMARK 500 TRP X 103 28.54 -148.24 REMARK 500 ASP X 108 -70.65 -99.58 REMARK 500 SER X 141 -157.19 -96.54 REMARK 500 ALA Y 51 -47.07 79.23 REMARK 500 ALA Y 84 172.58 177.70 REMARK 500 SER Y 93 -159.58 -120.22 REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH H 697 DISTANCE = 5.02 ANGSTROMS 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 MN A 1 MN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 SER A 139 OG REMARK 620 2 SER A 141 OG 88.3 REMARK 620 3 THR A 206 OG1 93.9 173.3 REMARK 620 4 ASP H 101 OD2 90.1 86.8 86.9 REMARK 620 5 HOH A 4 O 92.9 85.7 100.5 171.9 REMARK 620 6 HOH H 223 O 177.3 92.2 85.3 87.2 89.9 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MN B 2 MN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 SER B 139 OG REMARK 620 2 SER B 141 OG 90.5 REMARK 620 3 THR B 206 OG1 88.4 175.8 REMARK 620 4 ASP X 101 OD2 84.4 90.5 85.3 REMARK 620 5 HOH X 222 O 177.1 91.4 89.4 93.4 REMARK 620 6 HOH B 1 O 91.0 85.0 99.1 173.6 91.2 REMARK 620 N 1 2 3 4 5 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN A 1 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN B 2 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 5 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 221 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 222 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 212 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 X 221 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 Y 212 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3HI5 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF FAB FRAGMENT OF AL-57 ANTIBODY