REMARK 2 REMARK 2 RESOLUTION. 1.80 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.2.0000 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) : 1.80 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 91.29 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 92.9 REMARK 3 NUMBER OF REFLECTIONS : 77517 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) : NULL REMARK 3 R VALUE (WORKING SET) : 0.210 REMARK 3 FREE R VALUE : 0.247 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 4064 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) : 1.80 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.84 REMARK 3 REFLECTION IN BIN (WORKING SET) : 4630 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 BIN R VALUE (WORKING SET) : 0.2540 REMARK 3 BIN FREE R VALUE SET COUNT : 237 REMARK 3 BIN FREE R VALUE : 0.2670 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 6641 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 74 REMARK 3 SOLVENT ATOMS : 287 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) : 39.17 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 3.26000 REMARK 3 B22 (A**2) : -2.10000 REMARK 3 B33 (A**2) : -2.04000 REMARK 3 B12 (A**2) : -2.03000 REMARK 3 B13 (A**2) : 1.38000 REMARK 3 B23 (A**2) : -1.58000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.148 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.139 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.109 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 7.144 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.951 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): 6889 ; 0.005 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): 6019 ; 0.001 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 9393 ; 1.151 ; 1.955 REMARK 3 BOND ANGLES OTHERS (DEGREES): 14074 ; 0.670 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 854 ; 6.144 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 271 ;33.081 ;24.022 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1105 ;17.485 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 33 ;18.579 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1071 ; 0.076 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 7549 ; 0.004 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 1360 ; 0.000 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 1064 ; 0.204 ; 0.300 REMARK 3 NON-BONDED CONTACTS OTHERS (A): 5729 ; 0.216 ; 0.300 REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): 3981 ; 0.091 ; 0.500 REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 558 ; 0.181 ; 0.500 REMARK 3 H-BOND (X...Y) OTHERS (A): 2 ; 0.069 ; 0.500 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): 9 ; 0.227 ; 0.300 REMARK 3 SYMMETRY VDW OTHERS (A): 53 ; 0.157 ; 0.300 REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 43 ; 0.208 ; 0.500 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): 5477 ; 1.544 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 6954 ; 1.905 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3122 ; 2.784 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2431 ; 3.658 ; 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 : 28 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 : L 1 L 23 REMARK 3 ORIGIN FOR THE GROUP (A): -4.6755 -4.4209 16.6703 REMARK 3 T TENSOR REMARK 3 T11: 0.1997 T22: -0.0551 REMARK 3 T33: -0.0755 T12: -0.0672 REMARK 3 T13: 0.0862 T23: -0.0264 REMARK 3 L TENSOR REMARK 3 L11: 2.0291 L22: 3.1157 REMARK 3 L33: 3.5701 L12: 2.2381 REMARK 3 L13: 1.3943 L23: 1.6107 REMARK 3 S TENSOR REMARK 3 S11: 0.0119 S12: -0.2765 S13: -0.1521 REMARK 3 S21: 0.6688 S22: -0.2794 S23: 0.1255 REMARK 3 S31: 0.6268 S32: -0.3406 S33: 0.2675 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 2 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : L 24 L 34 REMARK 3 RESIDUE RANGE : H 1213 H 1215 REMARK 3 ORIGIN FOR THE GROUP (A): -0.2442 12.7027 24.4274 REMARK 3 T TENSOR REMARK 3 T11: 0.2718 T22: -0.0468 REMARK 3 T33: -0.1175 T12: -0.0296 REMARK 3 T13: 0.0691 T23: -0.0217 REMARK 3 L TENSOR REMARK 3 L11: 2.5640 L22: 0.9072 REMARK 3 L33: 4.9782 L12: -0.0516 REMARK 3 L13: -1.8925 L23: 0.4691 REMARK 3 S TENSOR REMARK 3 S11: 0.4421 S12: -0.4004 S13: 0.2779 REMARK 3 S21: 0.3601 S22: -0.1161 S23: -0.0909 REMARK 3 S31: -0.5457 S32: 0.2703 S33: -0.3260 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 : L 35 L 49 REMARK 3 ORIGIN FOR THE GROUP (A): -6.5478 5.8040 9.0127 REMARK 3 T TENSOR REMARK 3 T11: 0.0265 T22: 0.0504 REMARK 3 T33: -0.1186 T12: 0.1035 REMARK 3 T13: 0.0246 T23: -0.0400 REMARK 3 L TENSOR REMARK 3 L11: 1.8376 L22: 3.1297 REMARK 3 L33: 7.5302 L12: 1.0875 REMARK 3 L13: 0.1867 L23: -0.8756 REMARK 3 S TENSOR REMARK 3 S11: 0.2108 S12: 0.5317 S13: -0.0925 REMARK 3 S21: 0.0928 S22: -0.1844 S23: 0.2866 REMARK 3 S31: 0.2276 S32: -0.6937 S33: -0.0264 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 : L 50 L 56 REMARK 3 ORIGIN FOR THE GROUP (A): -11.3290 11.6209 18.0852 REMARK 3 T TENSOR REMARK 3 T11: 0.0705 T22: 0.0442 REMARK 3 T33: 0.0291 T12: 0.0848 REMARK 3 T13: 0.1056 T23: 0.0102 REMARK 3 L TENSOR REMARK 3 L11: 2.7778 L22: 0.3771 REMARK 3 L33: 2.8650 L12: -1.0235 REMARK 3 L13: -2.8211 L23: 1.0394 REMARK 3 S TENSOR REMARK 3 S11: 0.5176 S12: 0.3839 S13: 0.5790 REMARK 3 S21: 0.8917 S22: -0.1086 S23: 0.7425 REMARK 3 S31: -0.4494 S32: -0.8243 S33: -0.4091 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 : L 57 L 88 REMARK 3 ORIGIN FOR THE GROUP (A): -11.5238 0.8073 15.6943 REMARK 3 T TENSOR REMARK 3 T11: 0.0701 T22: 0.0645 REMARK 3 T33: -0.0344 T12: -0.0384 REMARK 3 T13: 0.1236 T23: -0.1021 REMARK 3 L TENSOR REMARK 3 L11: 1.4435 L22: 2.2009 REMARK 3 L33: 6.3368 L12: 0.9225 REMARK 3 L13: 0.4496 L23: 1.9137 REMARK 3 S TENSOR REMARK 3 S11: 0.0179 S12: -0.0390 S13: -0.0924 REMARK 3 S21: 0.4946 S22: -0.3661 S23: 0.4261 REMARK 3 S31: 0.2688 S32: -1.0261 S33: 0.3481 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 : L 89 L 97 REMARK 3 ORIGIN FOR THE GROUP (A): 4.7467 12.7643 18.9460 REMARK 3 T TENSOR REMARK 3 T11: 0.2252 T22: -0.0583 REMARK 3 T33: -0.1346 T12: -0.0354 REMARK 3 T13: 0.0529 T23: -0.0192 REMARK 3 L TENSOR REMARK 3 L11: 4.4000 L22: 5.3930 REMARK 3 L33: 8.7603 L12: 0.2615 REMARK 3 L13: -2.0972 L23: 6.3354 REMARK 3 S TENSOR REMARK 3 S11: 0.5311 S12: -0.3875 S13: 0.3073 REMARK 3 S21: 0.4980 S22: -0.0619 S23: -0.1089 REMARK 3 S31: -0.3899 S32: 0.5513 S33: -0.4691 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 : L 98 L 212 REMARK 3 ORIGIN FOR THE GROUP (A): -1.1632 -20.2846 -9.0333 REMARK 3 T TENSOR REMARK 3 T11: -0.0508 T22: 0.0218 REMARK 3 T33: 0.0327 T12: -0.0446 REMARK 3 T13: -0.0674 T23: 0.0283 REMARK 3 L TENSOR REMARK 3 L11: 0.4128 L22: 2.0940 REMARK 3 L33: 1.2271 L12: 0.2835 REMARK 3 L13: 0.1501 L23: 0.8234 REMARK 3 S TENSOR REMARK 3 S11: 0.0553 S12: 0.0213 S13: -0.1043 REMARK 3 S21: 0.4101 S22: -0.1418 S23: 0.1014 REMARK 3 S31: 0.4437 S32: -0.2424 S33: 0.0865 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 : A 1 A 23 REMARK 3 ORIGIN FOR THE GROUP (A): 9.6679 47.3345 33.6588 REMARK 3 T TENSOR REMARK 3 T11: 0.0035 T22: -0.1435 REMARK 3 T33: -0.0627 T12: -0.0827 REMARK 3 T13: 0.1421 T23: -0.0080 REMARK 3 L TENSOR REMARK 3 L11: 1.8448 L22: 8.4349 REMARK 3 L33: 2.3508 L12: -2.0703 REMARK 3 L13: -0.6346 L23: -0.8601 REMARK 3 S TENSOR REMARK 3 S11: -0.0488 S12: 0.1692 S13: 0.2036 REMARK 3 S21: -0.3739 S22: -0.0258 S23: -0.6527 REMARK 3 S31: -0.1129 S32: 0.2032 S33: 0.0746 REMARK 3 REMARK 3 TLS GROUP : 9 REMARK 3 NUMBER OF COMPONENTS GROUP : 2 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 24 A 34 REMARK 3 RESIDUE RANGE : A 1213 A 1215 REMARK 3 ORIGIN FOR THE GROUP (A): 6.0767 29.8847 26.3596 REMARK 3 T TENSOR REMARK 3 T11: 0.4086 T22: -0.0209 REMARK 3 T33: -0.0229 T12: -0.0441 REMARK 3 T13: 0.1829 T23: -0.0349 REMARK 3 L TENSOR REMARK 3 L11: 3.3185 L22: 0.2310 REMARK 3 L33: 3.7439 L12: 0.6871 REMARK 3 L13: -2.1440 L23: -0.1764 REMARK 3 S TENSOR REMARK 3 S11: -0.2348 S12: 0.1058 S13: -0.2823 REMARK 3 S21: -0.6383 S22: 0.1771 S23: -0.1498 REMARK 3 S31: 0.3445 S32: -0.1276 S33: 0.0577 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 35 A 49 REMARK 3 ORIGIN FOR THE GROUP (A): -2.4625 43.4016 34.6161 REMARK 3 T TENSOR REMARK 3 T11: 0.2329 T22: -0.1811 REMARK 3 T33: -0.2030 T12: 0.0629 REMARK 3 T13: 0.0714 T23: 0.0359 REMARK 3 L TENSOR REMARK 3 L11: 4.9171 L22: 7.0863 REMARK 3 L33: 9.8460 L12: 0.1942 REMARK 3 L13: -1.3924 L23: 3.1900 REMARK 3 S TENSOR REMARK 3 S11: 0.1398 S12: 0.0088 S13: 0.3153 REMARK 3 S21: -0.4232 S22: 0.0131 S23: 0.0114 REMARK 3 S31: -0.6992 S32: -0.5382 S33: -0.1529 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 50 A 56 REMARK 3 ORIGIN FOR THE GROUP (A): -2.2503 39.3057 23.5188 REMARK 3 T TENSOR REMARK 3 T11: 0.0890 T22: 0.0302 REMARK 3 T33: 0.0209 T12: -0.1681 REMARK 3 T13: -0.0712 T23: 0.0632 REMARK 3 L TENSOR REMARK 3 L11: 8.0020 L22: 3.6981 REMARK 3 L33: 30.5136 L12: -4.1462 REMARK 3 L13: -15.2893 L23: 6.5024 REMARK 3 S TENSOR REMARK 3 S11: 0.3266 S12: 0.5712 S13: 1.5424 REMARK 3 S21: -1.8252 S22: -0.1187 S23: 0.1405 REMARK 3 S31: 0.7109 S32: -1.7415 S33: -0.2078 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 57 A 88 REMARK 3 ORIGIN FOR THE GROUP (A): 2.8111 48.1207 28.3840 REMARK 3 T TENSOR REMARK 3 T11: 0.1950 T22: -0.1538 REMARK 3 T33: -0.1805 T12: 0.0005 REMARK 3 T13: 0.0837 T23: 0.0220 REMARK 3 L TENSOR REMARK 3 L11: 1.2353 L22: 5.1888 REMARK 3 L33: 2.0689 L12: -0.0530 REMARK 3 L13: 0.2055 L23: 0.5892 REMARK 3 S TENSOR REMARK 3 S11: -0.0072 S12: 0.2770 S13: 0.1303 REMARK 3 S21: -0.4317 S22: -0.1072 S23: -0.0930 REMARK 3 S31: -0.3372 S32: -0.1340 S33: 0.1144 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 89 A 97 REMARK 3 ORIGIN FOR THE GROUP (A): 4.3929 28.3441 33.3893 REMARK 3 T TENSOR REMARK 3 T11: 0.2595 T22: -0.1461 REMARK 3 T33: -0.0873 T12: -0.0112 REMARK 3 T13: 0.1893 T23: -0.0349 REMARK 3 L TENSOR REMARK 3 L11: 1.1144 L22: 6.1654 REMARK 3 L33: 13.2205 L12: 1.4478 REMARK 3 L13: -3.5253 L23: -1.6034 REMARK 3 S TENSOR REMARK 3 S11: -0.2792 S12: -0.1163 S13: -0.1846 REMARK 3 S21: -0.5412 S22: 0.2736 S23: -0.6043 REMARK 3 S31: 0.4272 S32: 0.5842 S33: 0.0057 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 98 A 212 REMARK 3 ORIGIN FOR THE GROUP (A): 5.3786 63.6080 58.7070 REMARK 3 T TENSOR REMARK 3 T11: -0.0901 T22: -0.0679 REMARK 3 T33: 0.1301 T12: -0.0205 REMARK 3 T13: 0.0152 T23: -0.0112 REMARK 3 L TENSOR REMARK 3 L11: 0.5350 L22: 2.1921 REMARK 3 L33: 1.3473 L12: 0.2047 REMARK 3 L13: -0.0828 L23: 0.4490 REMARK 3 S TENSOR REMARK 3 S11: 0.0794 S12: -0.0449 S13: 0.1340 REMARK 3 S21: -0.2788 S22: 0.1451 S23: -0.4866 REMARK 3 S31: -0.2971 S32: 0.1332 S33: -0.2245 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 1 H 26 REMARK 3 ORIGIN FOR THE GROUP (A): 6.5464 14.6581 -4.8659 REMARK 3 T TENSOR REMARK 3 T11: -0.1122 T22: -0.1320 REMARK 3 T33: -0.2180 T12: 0.1460 REMARK 3 T13: -0.0466 T23: 0.0222 REMARK 3 L TENSOR REMARK 3 L11: 5.2410 L22: 3.1087 REMARK 3 L33: 1.7703 L12: -1.6488 REMARK 3 L13: -2.3946 L23: 0.8054 REMARK 3 S TENSOR REMARK 3 S11: 0.3321 S12: 0.1178 S13: -0.1290 REMARK 3 S21: 0.2268 S22: -0.0996 S23: 0.0192 REMARK 3 S31: -0.5796 S32: -0.0983 S33: -0.2325 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 27 H 35 REMARK 3 ORIGIN FOR THE GROUP (A): -2.1126 24.2473 4.8809 REMARK 3 T TENSOR REMARK 3 T11: 0.1083 T22: -0.1845 REMARK 3 T33: -0.0972 T12: 0.2076 REMARK 3 T13: 0.1475 T23: 0.0704 REMARK 3 L TENSOR REMARK 3 L11: 0.1455 L22: 6.8871 REMARK 3 L33: 11.2458 L12: -0.0644 REMARK 3 L13: 1.2691 L23: 0.5404 REMARK 3 S TENSOR REMARK 3 S11: 0.3092 S12: -0.0250 S13: 0.2698 REMARK 3 S21: 0.1216 S22: 0.0238 S23: 0.6143 REMARK 3 S31: -1.0355 S32: -0.1985 S33: -0.3330 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 36 H 49 REMARK 3 ORIGIN FOR THE GROUP (A): 7.7943 7.6810 6.5391 REMARK 3 T TENSOR REMARK 3 T11: 0.0490 T22: -0.1011 REMARK 3 T33: -0.1413 T12: 0.0597 REMARK 3 T13: -0.0375 T23: 0.0115 REMARK 3 L TENSOR REMARK 3 L11: 4.8011 L22: 0.3487 REMARK 3 L33: 8.0203 L12: 0.5810 REMARK 3 L13: -3.8551 L23: 0.7044 REMARK 3 S TENSOR REMARK 3 S11: -0.1171 S12: 0.0186 S13: -0.3522 REMARK 3 S21: 0.3666 S22: 0.1040 S23: -0.1599 REMARK 3 S31: 0.2562 S32: 0.0389 S33: 0.0131 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 50 H 66 REMARK 3 ORIGIN FOR THE GROUP (A): 11.4658 20.6202 10.1474 REMARK 3 T TENSOR REMARK 3 T11: 0.1890 T22: -0.1263 REMARK 3 T33: -0.1991 T12: -0.0672 REMARK 3 T13: 0.0345 T23: -0.0381 REMARK 3 L TENSOR REMARK 3 L11: 6.6022 L22: 9.8653 REMARK 3 L33: 3.8453 L12: -4.1435 REMARK 3 L13: 1.0531 L23: -1.5118 REMARK 3 S TENSOR REMARK 3 S11: 0.3805 S12: -0.0546 S13: 0.1818 REMARK 3 S21: 0.8726 S22: -0.1502 S23: -0.0561 REMARK 3 S31: -0.7534 S32: 0.5474 S33: -0.2303 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 : H 67 H 94 REMARK 3 ORIGIN FOR THE GROUP (A): 9.9992 16.4332 0.8877 REMARK 3 T TENSOR REMARK 3 T11: -0.0237 T22: -0.1080 REMARK 3 T33: -0.1684 T12: 0.0625 REMARK 3 T13: -0.0313 T23: 0.0128 REMARK 3 L TENSOR REMARK 3 L11: 3.2962 L22: 2.7727 REMARK 3 L33: 2.5644 L12: 0.0861 REMARK 3 L13: -1.3883 L23: 0.9904 REMARK 3 S TENSOR REMARK 3 S11: 0.2212 S12: -0.0536 S13: 0.1481 REMARK 3 S21: 0.3707 S22: 0.0425 S23: -0.1185 REMARK 3 S31: -0.5431 S32: 0.1441 S33: -0.2637 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 : H 95 H 104 REMARK 3 ORIGIN FOR THE GROUP (A): -5.7180 16.7396 8.6972 REMARK 3 T TENSOR REMARK 3 T11: 0.0597 T22: 0.0105 REMARK 3 T33: -0.0569 T12: 0.1792 REMARK 3 T13: 0.1267 T23: 0.0765 REMARK 3 L TENSOR REMARK 3 L11: 5.5820 L22: 2.5545 REMARK 3 L33: 10.1785 L12: -1.2495 REMARK 3 L13: -2.2156 L23: 4.9285 REMARK 3 S TENSOR REMARK 3 S11: 0.3067 S12: 0.4446 S13: -0.2348 REMARK 3 S21: 0.1000 S22: -0.1789 S23: 0.5631 REMARK 3 S31: -0.2766 S32: -0.6429 S33: -0.1278 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 : H 105 H 213 REMARK 3 ORIGIN FOR THE GROUP (A): -0.7587 -5.2076 -16.0531 REMARK 3 T TENSOR REMARK 3 T11: -0.1808 T22: 0.0982 REMARK 3 T33: 0.0962 T12: 0.0492 REMARK 3 T13: -0.0808 T23: 0.0126 REMARK 3 L TENSOR REMARK 3 L11: 0.8626 L22: 1.5664 REMARK 3 L33: 0.8062 L12: 0.8127 REMARK 3 L13: 0.4281 L23: 0.4742 REMARK 3 S TENSOR REMARK 3 S11: 0.0361 S12: -0.0343 S13: -0.0032 REMARK 3 S21: 0.0606 S22: -0.0363 S23: 0.1524 REMARK 3 S31: 0.0365 S32: -0.1627 S33: 0.0002 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 : B 1 B 26 REMARK 3 ORIGIN FOR THE GROUP (A): -12.2109 32.9241 50.0582 REMARK 3 T TENSOR REMARK 3 T11: -0.1314 T22: 0.0692 REMARK 3 T33: -0.0106 T12: 0.1305 REMARK 3 T13: -0.0931 T23: 0.0523 REMARK 3 L TENSOR REMARK 3 L11: 1.6323 L22: 2.2145 REMARK 3 L33: 6.1897 L12: -0.2232 REMARK 3 L13: 2.3541 L23: -1.1014 REMARK 3 S TENSOR REMARK 3 S11: 0.0812 S12: 0.0595 S13: 0.2298 REMARK 3 S21: -0.4261 S22: -0.0648 S23: 0.0741 REMARK 3 S31: -0.1581 S32: -0.4544 S33: -0.0165 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 : B 27 B 35 REMARK 3 ORIGIN FOR THE GROUP (A): -15.0393 28.5114 34.8446 REMARK 3 T TENSOR REMARK 3 T11: 0.1541 T22: 0.1582 REMARK 3 T33: -0.1379 T12: -0.0045 REMARK 3 T13: -0.2000 T23: 0.0420 REMARK 3 L TENSOR REMARK 3 L11: 2.1200 L22: 7.7521 REMARK 3 L33: 5.5585 L12: 0.1673 REMARK 3 L13: -3.4324 L23: -0.3707 REMARK 3 S TENSOR REMARK 3 S11: -0.0991 S12: 0.9584 S13: -0.0752 REMARK 3 S21: -1.0297 S22: 0.2922 S23: 0.5956 REMARK 3 S31: -0.0682 S32: -0.8571 S33: -0.1931 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 : B 36 B 49 REMARK 3 ORIGIN FOR THE GROUP (A): 0.3923 33.6943 45.3525 REMARK 3 T TENSOR REMARK 3 T11: -0.0458 T22: -0.0961 REMARK 3 T33: -0.0580 T12: 0.0332 REMARK 3 T13: 0.0461 T23: -0.0082 REMARK 3 L TENSOR REMARK 3 L11: 2.9453 L22: 4.9889 REMARK 3 L33: 9.0776 L12: 0.9737 REMARK 3 L13: -2.5794 L23: 0.6319 REMARK 3 S TENSOR REMARK 3 S11: 0.0239 S12: -0.1185 S13: 0.0543 REMARK 3 S21: -0.7585 S22: 0.3172 S23: -0.4963 REMARK 3 S31: -0.6955 S32: 0.4371 S33: -0.3411 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 : B 50 B 66 REMARK 3 ORIGIN FOR THE GROUP (A): -3.9882 20.9911 41.2002 REMARK 3 T TENSOR REMARK 3 T11: 0.0425 T22: -0.1553 REMARK 3 T33: -0.1219 T12: 0.0253 REMARK 3 T13: 0.0646 T23: -0.0131 REMARK 3 L TENSOR REMARK 3 L11: 12.6606 L22: 7.6961 REMARK 3 L33: 8.5335 L12: 3.3339 REMARK 3 L13: 4.9308 L23: 2.1982 REMARK 3 S TENSOR REMARK 3 S11: -0.2958 S12: -0.0451 S13: -0.4007 REMARK 3 S21: -0.6386 S22: 0.1938 S23: -0.6020 REMARK 3 S31: 0.4978 S32: -0.2960 S33: 0.1020 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 : B 67 B 94 REMARK 3 ORIGIN FOR THE GROUP (A): -8.0219 27.7229 47.9372 REMARK 3 T TENSOR REMARK 3 T11: -0.1023 T22: -0.0107 REMARK 3 T33: -0.0692 T12: 0.0421 REMARK 3 T13: -0.0548 T23: 0.0313 REMARK 3 L TENSOR REMARK 3 L11: 0.6869 L22: 3.4770 REMARK 3 L33: 4.5601 L12: 0.5475 REMARK 3 L13: -0.8851 L23: 1.0207 REMARK 3 S TENSOR REMARK 3 S11: -0.0085 S12: 0.1452 S13: -0.0604 REMARK 3 S21: -0.3016 S22: 0.0286 S23: -0.0790 REMARK 3 S31: 0.0441 S32: -0.4141 S33: -0.0201 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 : B 95 B 104 REMARK 3 ORIGIN FOR THE GROUP (A): -9.1747 35.0351 32.1288 REMARK 3 T TENSOR REMARK 3 T11: 0.3035 T22: 0.1023 REMARK 3 T33: -0.1345 T12: 0.0363 REMARK 3 T13: -0.0758 T23: 0.1083 REMARK 3 L TENSOR REMARK 3 L11: 6.3900 L22: 8.4242 REMARK 3 L33: 8.8755 L12: -4.4654 REMARK 3 L13: -4.9577 L23: -0.6450 REMARK 3 S TENSOR REMARK 3 S11: 0.1689 S12: 0.5492 S13: 0.3355 REMARK 3 S21: -1.0132 S22: -0.0926 S23: 0.2335 REMARK 3 S31: -0.0812 S32: -0.9086 S33: -0.0763 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 : B 105 B 213 REMARK 3 ORIGIN FOR THE GROUP (A): -9.0954 55.4396 59.2129 REMARK 3 T TENSOR REMARK 3 T11: -0.0891 T22: -0.0226 REMARK 3 T33: 0.0585 T12: 0.0576 REMARK 3 T13: -0.0678 T23: 0.0362 REMARK 3 L TENSOR REMARK 3 L11: 0.2722 L22: 3.1055 REMARK 3 L33: 0.7331 L12: 0.0581 REMARK 3 L13: 0.0790 L23: -0.4248 REMARK 3 S TENSOR REMARK 3 S11: 0.0222 S12: 0.0168 S13: 0.1394 REMARK 3 S21: -0.3851 S22: 0.0476 S23: 0.0048 REMARK 3 S31: -0.2105 S32: 0.0700 S33: -0.0699 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL PLUS 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 1UZ8 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 09-MAR-04. REMARK 100 THE PDBE ID CODE IS EBI-14673. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 25-APR-03 REMARK 200 TEMPERATURE (KELVIN) : 100.0 REMARK 200 PH : 8.00 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ESRF REMARK 200 BEAMLINE : ID14-1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.93 REMARK 200 MONOCHROMATOR : DIAMOND (111), GE(220) REMARK 200 OPTICS : MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 81582 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.800 REMARK 200 RESOLUTION RANGE LOW (A) : 45.175 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 92.6 REMARK 200 DATA REDUNDANCY : 4.100 REMARK 200 R MERGE (I) : 0.09400 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 11.1000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.86 REMARK 200 COMPLETENESS FOR SHELL (%) : 72.0 REMARK 200 DATA REDUNDANCY IN SHELL : 3.20 REMARK 200 R MERGE FOR SHELL (I) : 0.38600 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.200 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 1UZ6 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 49.9 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.5 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 14 % PEG 3350, 50 MM TRIS PH 8 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,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 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3790 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19870 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -11.5 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3790 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20160 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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: TETRAMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 10040 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 37560 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -6.9 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, L, H 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 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 2044 O HOH H 2045 2.06 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 CYS H 92 CA - CB - SG ANGL. DEV. = 6.7 DEGREES REMARK 500 ASP L 150 CB - CG - OD2 ANGL. DEV. = 5.8 DEGREES 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 MET A 51 -49.48 83.35 REMARK 500 SER A 67 -153.70 -86.36 REMARK 500 ASN A 91 34.12 -140.53 REMARK 500 ASN A 137 60.53 63.71 REMARK 500 GLU B 95 71.36 31.64 REMARK 500 GLU H 95 77.91 21.35 REMARK 500 MET L 51 -52.26 79.28 REMARK 500 SER L 67 -145.64 -85.59 REMARK 500 ASN L 91 35.79 -142.78 REMARK 500 LYS L 168 -61.45 -97.90 REMARK 500 REMARK 500 REMARK: NULL REMARK 700 REMARK 700 SHEET REMARK 700 THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN REMARK 700 ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, REMARK 700 TWO SHEETS ARE DEFINED. REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN A OF REMARK 800 POLYSACCHARIDE RESIDUES 1213 TO 1215 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN H OF REMARK 800 POLYSACCHARIDE RESIDUES 1213 TO 1215 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1UZ6 RELATED DB: PDB REMARK 900 ANTI-LEWIS X FAB FRAGMENT UNCOMPLEXED