REMARK 2 REMARK 2 RESOLUTION. 3.30 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.2.0005 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) : 3.30 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 49.15 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 94.8 REMARK 3 NUMBER OF REFLECTIONS : 20602 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) : 0.275 REMARK 3 R VALUE (WORKING SET) : 0.272 REMARK 3 FREE R VALUE : 0.327 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 1095 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) : 3.30 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 3.37 REMARK 3 REFLECTION IN BIN (WORKING SET) : 1359 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 85.85 REMARK 3 BIN R VALUE (WORKING SET) : 0.3440 REMARK 3 BIN FREE R VALUE SET COUNT : 73 REMARK 3 BIN FREE R VALUE : 0.4120 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 9120 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 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) : 34.20 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 2.00 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 1.49000 REMARK 3 B22 (A**2) : -5.31000 REMARK 3 B33 (A**2) : 2.16000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : -4.09000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): NULL REMARK 3 ESU BASED ON FREE R VALUE (A): 0.740 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.650 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 88.400 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.842 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.784 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 9349 ; 0.013 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 12714 ; 1.775 ; 1.947 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 1194 ; 5.987 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 368 ;42.915 ;25.707 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1562 ;23.446 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 18 ;25.482 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1416 ; 0.096 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 6974 ; 0.003 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 4262 ; 0.274 ; 0.200 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 6248 ; 0.313 ; 0.200 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 302 ; 0.199 ; 0.200 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): 104 ; 0.335 ; 0.200 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 12 ; 0.221 ; 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): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): NULL ; NULL ; NULL 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 : 5 REMARK 3 REMARK 3 NCS GROUP NUMBER : 1 REMARK 3 CHAIN NAMES : L M REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 L 1 L 106 4 REMARK 3 1 M 1 M 106 4 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 MEDIUM POSITIONAL 1 A (A): 795 ; 0.26 ; 0.50 REMARK 3 REMARK 3 NCS GROUP NUMBER : 2 REMARK 3 CHAIN NAMES : L M REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 L 107 L 213 4 REMARK 3 1 M 107 M 213 4 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 MEDIUM POSITIONAL 2 A (A): 839 ; 0.36 ; 0.50 REMARK 3 REMARK 3 NCS GROUP NUMBER : 3 REMARK 3 CHAIN NAMES : H I REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 3 H 114 4 REMARK 3 1 I 3 I 114 4 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 MEDIUM POSITIONAL 3 B (A): 872 ; 0.33 ; 0.50 REMARK 3 REMARK 3 NCS GROUP NUMBER : 4 REMARK 3 CHAIN NAMES : H I REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 115 H 216 4 REMARK 3 1 I 115 I 216 4 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 MEDIUM POSITIONAL 4 B (A): 745 ; 0.77 ; 0.50 REMARK 3 REMARK 3 NCS GROUP NUMBER : 5 REMARK 3 CHAIN NAMES : A B REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 A 1 A 173 4 REMARK 3 1 B 1 B 173 4 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 MEDIUM POSITIONAL 5 A (A): 1309 ; 0.54 ; 0.50 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 10 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 106 REMARK 3 ORIGIN FOR THE GROUP (A): 78.3771 -7.0229 -4.3366 REMARK 3 T TENSOR REMARK 3 T11: -0.3811 T22: -0.2379 REMARK 3 T33: -0.2343 T12: -0.0333 REMARK 3 T13: 0.0697 T23: -0.0149 REMARK 3 L TENSOR REMARK 3 L11: 4.6390 L22: 5.5601 REMARK 3 L33: 4.4980 L12: -0.0738 REMARK 3 L13: 1.3702 L23: -0.3704 REMARK 3 S TENSOR REMARK 3 S11: 0.1394 S12: -0.1293 S13: 0.5486 REMARK 3 S21: 0.0583 S22: -0.1457 S23: -0.4701 REMARK 3 S31: -0.0157 S32: 0.1236 S33: 0.0063 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 : L 107 L 213 REMARK 3 ORIGIN FOR THE GROUP (A): 45.0709 7.8704 -13.0242 REMARK 3 T TENSOR REMARK 3 T11: -0.0596 T22: -0.3318 REMARK 3 T33: -0.3083 T12: 0.0441 REMARK 3 T13: 0.0048 T23: -0.0274 REMARK 3 L TENSOR REMARK 3 L11: 11.2829 L22: 4.8075 REMARK 3 L33: 3.0095 L12: 0.7267 REMARK 3 L13: 0.3511 L23: -0.5530 REMARK 3 S TENSOR REMARK 3 S11: 0.0247 S12: -0.2559 S13: 0.7943 REMARK 3 S21: 0.1398 S22: -0.0574 S23: -0.3348 REMARK 3 S31: -0.1894 S32: -0.2353 S33: 0.0327 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 : H 3 H 114 REMARK 3 ORIGIN FOR THE GROUP (A): 67.3447 -26.3707 -9.6759 REMARK 3 T TENSOR REMARK 3 T11: -0.2300 T22: -0.4197 REMARK 3 T33: -0.4752 T12: -0.0434 REMARK 3 T13: -0.0160 T23: -0.0033 REMARK 3 L TENSOR REMARK 3 L11: 9.6327 L22: 2.6303 REMARK 3 L33: 2.4917 L12: -0.9831 REMARK 3 L13: -1.1061 L23: -0.4842 REMARK 3 S TENSOR REMARK 3 S11: 0.2046 S12: -0.0297 S13: -0.1106 REMARK 3 S21: -0.1096 S22: -0.0085 S23: -0.1541 REMARK 3 S31: 0.0465 S32: -0.1147 S33: -0.1960 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 : H 115 H 216 REMARK 3 ORIGIN FOR THE GROUP (A): 47.7786 -4.3672 -23.0332 REMARK 3 T TENSOR REMARK 3 T11: -0.2961 T22: -0.1297 REMARK 3 T33: -0.2964 T12: 0.0134 REMARK 3 T13: 0.1024 T23: -0.0962 REMARK 3 L TENSOR REMARK 3 L11: 3.2256 L22: 5.0268 REMARK 3 L33: 5.9590 L12: 0.6271 REMARK 3 L13: 1.3831 L23: -1.5507 REMARK 3 S TENSOR REMARK 3 S11: 0.0546 S12: 0.2079 S13: 0.2011 REMARK 3 S21: -0.5411 S22: -0.0177 S23: 0.1700 REMARK 3 S31: -0.4980 S32: -0.2088 S33: -0.0370 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 1 A 173 REMARK 3 ORIGIN FOR THE GROUP (A): 89.7205 -47.2111 -31.3832 REMARK 3 T TENSOR REMARK 3 T11: -0.1171 T22: 0.0817 REMARK 3 T33: -0.1500 T12: 0.0305 REMARK 3 T13: -0.0429 T23: 0.0075 REMARK 3 L TENSOR REMARK 3 L11: 1.3306 L22: 5.2326 REMARK 3 L33: 5.3015 L12: -1.7172 REMARK 3 L13: -2.1992 L23: 4.8722 REMARK 3 S TENSOR REMARK 3 S11: -0.0234 S12: 0.4285 S13: 0.0311 REMARK 3 S21: -0.3950 S22: 0.1512 S23: -0.0315 REMARK 3 S31: -0.0771 S32: 0.0440 S33: -0.1278 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 : M 1 M 106 REMARK 3 ORIGIN FOR THE GROUP (A): 19.1468 -22.5524 -61.4968 REMARK 3 T TENSOR REMARK 3 T11: 0.0238 T22: -0.2205 REMARK 3 T33: -0.5211 T12: -0.0349 REMARK 3 T13: -0.0435 T23: -0.0337 REMARK 3 L TENSOR REMARK 3 L11: 6.2300 L22: 8.2129 REMARK 3 L33: 4.9207 L12: -0.6783 REMARK 3 L13: 2.3044 L23: -0.6679 REMARK 3 S TENSOR REMARK 3 S11: -0.0598 S12: -0.0585 S13: -0.0483 REMARK 3 S21: -0.0387 S22: 0.0481 S23: -0.0684 REMARK 3 S31: 0.4130 S32: -0.0450 S33: 0.0118 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 : M 107 M 213 REMARK 3 ORIGIN FOR THE GROUP (A): 26.8108 -35.0023 -26.3106 REMARK 3 T TENSOR REMARK 3 T11: -0.0964 T22: -0.1045 REMARK 3 T33: -0.0383 T12: 0.0244 REMARK 3 T13: -0.0263 T23: 0.1338 REMARK 3 L TENSOR REMARK 3 L11: 2.9347 L22: 3.8263 REMARK 3 L33: 9.3153 L12: 0.7785 REMARK 3 L13: 0.7743 L23: 3.4604 REMARK 3 S TENSOR REMARK 3 S11: 0.0270 S12: -0.4585 S13: -0.2727 REMARK 3 S21: 0.2004 S22: -0.1790 S23: 0.1255 REMARK 3 S31: 0.1957 S32: -0.0563 S33: 0.1520 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 : I 3 I 114 REMARK 3 ORIGIN FOR THE GROUP (A): 24.5692 -2.6708 -51.5483 REMARK 3 T TENSOR REMARK 3 T11: -0.1661 T22: -0.3375 REMARK 3 T33: -0.3537 T12: 0.0439 REMARK 3 T13: -0.0179 T23: -0.0531 REMARK 3 L TENSOR REMARK 3 L11: 1.4913 L22: 3.0214 REMARK 3 L33: 7.8339 L12: -0.6447 REMARK 3 L13: -0.3767 L23: -1.3126 REMARK 3 S TENSOR REMARK 3 S11: -0.0033 S12: -0.1998 S13: 0.0842 REMARK 3 S21: 0.0929 S22: 0.0695 S23: -0.3184 REMARK 3 S31: -0.0078 S32: 0.0987 S33: -0.0662 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 : I 115 I 216 REMARK 3 ORIGIN FOR THE GROUP (A): 37.8982 -24.3318 -30.5264 REMARK 3 T TENSOR REMARK 3 T11: -0.0145 T22: -0.1484 REMARK 3 T33: -0.3861 T12: -0.0777 REMARK 3 T13: 0.0087 T23: -0.0054 REMARK 3 L TENSOR REMARK 3 L11: 4.6751 L22: 7.4766 REMARK 3 L33: 3.0924 L12: -1.5848 REMARK 3 L13: 0.4215 L23: -0.2999 REMARK 3 S TENSOR REMARK 3 S11: 0.0579 S12: -0.0777 S13: -0.4635 REMARK 3 S21: -0.4003 S22: -0.0035 S23: -0.1525 REMARK 3 S31: 0.1605 S32: 0.1369 S33: -0.0544 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 1 B 173 REMARK 3 ORIGIN FOR THE GROUP (A): 45.3245 17.4041 -75.3562 REMARK 3 T TENSOR REMARK 3 T11: 0.3740 T22: 0.3569 REMARK 3 T33: 0.2971 T12: -0.0591 REMARK 3 T13: 0.2355 T23: -0.0797 REMARK 3 L TENSOR REMARK 3 L11: 4.2790 L22: 4.0346 REMARK 3 L33: 1.6445 L12: 2.6270 REMARK 3 L13: -1.0418 L23: -1.1338 REMARK 3 S TENSOR REMARK 3 S11: -0.0380 S12: 0.2214 S13: 0.3004 REMARK 3 S21: -0.5757 S22: 0.1396 S23: -1.1194 REMARK 3 S31: -0.3973 S32: 0.7637 S33: -0.1016 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: NULL REMARK 4 REMARK 4 1Z3G COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-MAR-05. REMARK 100 THE RCSB ID CODE IS RCSB032249. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 01-JAN-03 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 5.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97942 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-2000 REMARK 200 DATA SCALING SOFTWARE : HKL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 21703 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.300 REMARK 200 RESOLUTION RANGE LOW (A) : 49.160 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 95.1 REMARK 200 DATA REDUNDANCY : 4.500 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.27500 REMARK 200 FOR THE DATA SET : 5.2000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.30 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.36 REMARK 200 COMPLETENESS FOR SHELL (%) : 87.5 REMARK 200 DATA REDUNDANCY IN SHELL : 4.10 REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.01000 REMARK 200 FOR SHELL : 1.300 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASER REMARK 200 STARTING MODEL: PVS25 MODEL, 2E8 FAB MODEL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 56.00 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.78 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PEG6000, LITHIUM CHLORIDE, CITIC ACID REMARK 280 BUFFER, PH 5.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,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 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 30.82450 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 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 APPLY THE FOLLOWING TO CHAINS: L, H, A 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 APPLY THE FOLLOWING TO CHAINS: M, I, 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 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 GLN H 1 REMARK 465 VAL H 2 REMARK 465 GLN I 1 REMARK 465 VAL I 2 REMARK 465 GLU A -4 REMARK 465 ALA A -3 REMARK 465 GLU A -2 REMARK 465 ALA A -1 REMARK 465 SER A 0 REMARK 465 GLY A 174 REMARK 465 PRO A 175 REMARK 465 HIS A 176 REMARK 465 HIS A 177 REMARK 465 HIS A 178 REMARK 465 HIS A 179 REMARK 465 HIS A 180 REMARK 465 HIS A 181 REMARK 465 GLU B -4 REMARK 465 ALA B -3 REMARK 465 GLU B -2 REMARK 465 ALA B -1 REMARK 465 SER B 0 REMARK 465 GLY B 174 REMARK 465 PRO B 175 REMARK 465 HIS B 176 REMARK 465 HIS B 177 REMARK 465 HIS B 178 REMARK 465 HIS B 179 REMARK 465 HIS B 180 REMARK 465 HIS B 181 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 ASN A 142 O GLU A 146 1.71 REMARK 500 O TRP I 190 N SER I 192 2.01 REMARK 500 O THR B 164 N LEU B 173 2.13 REMARK 500 CB CYS A 141 SG CYS A 157 2.15 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 ARG L 210 NE - CZ - NH2 ANGL. DEV. = 3.6 DEGREES REMARK 500 ARG H 40 NE - CZ - NH2 ANGL. DEV. = 3.7 DEGREES REMARK 500 ARG H 215 NE - CZ - NH2 ANGL. DEV. = 4.2 DEGREES REMARK 500 ARG M 210 NE - CZ - NH2 ANGL. DEV. = 3.3 DEGREES REMARK 500 ASP A 87 CB - CG - OD2 ANGL. DEV. = 5.5 DEGREES REMARK 500 MET A 160 CG - SD - CE ANGL. DEV. = 9.8 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 THR L 50 -36.07 59.19 REMARK 500 SER L 51 1.93 -150.07 REMARK 500 TRP L 90 24.79 -160.71 REMARK 500 ASN L 137 73.55 37.73 REMARK 500 GLU L 186 2.55 -64.68 REMARK 500 ASN L 211 -4.56 77.50 REMARK 500 TYR H 27 162.51 167.00 REMARK 500 ARG H 40 -166.14 -71.77 REMARK 500 PRO H 41 -97.67 -61.45 REMARK 500 LYS H 65 -48.67 -27.21 REMARK 500 VAL H 102 71.39 65.69 REMARK 500 SER H 114 145.50 -170.73 REMARK 500 ALA H 116 120.45 -27.02 REMARK 500 SER H 130 116.17 -32.75 REMARK 500 ALA H 131 21.14 85.89 REMARK 500 ASN H 135 149.09 178.28 REMARK 500 PHE H 148 -70.42 -115.75 REMARK 500 PRO H 149 93.82 -54.77 REMARK 500 GLU H 150 -50.51 -15.40 REMARK 500 ASN H 157 43.36 38.84 REMARK 500 SER H 163 89.21 -53.79 REMARK 500 VAL H 165 134.86 -172.66 REMARK 500 ASP H 175 56.92 38.53 REMARK 500 TRP H 190 -76.45 -48.01 REMARK 500 SER H 205 48.06 38.90 REMARK 500 ARG M 45 109.13 -57.92 REMARK 500 THR M 50 -50.25 62.00 REMARK 500 SER M 51 14.40 -142.51 REMARK 500 ALA M 83 -172.85 -172.38 REMARK 500 TRP M 90 11.53 -162.50 REMARK 500 ALA M 129 102.37 -161.83 REMARK 500 GLN M 155 -0.93 -142.83 REMARK 500 ASN M 189 -72.10 -114.85 REMARK 500 ARG M 210 -39.34 -26.63 REMARK 500 THR I 30 49.11 -69.51 REMARK 500 LYS I 65 -60.32 -18.18 REMARK 500 ASP I 73 73.79 -100.11 REMARK 500 ALA I 97 -178.79 -179.12 REMARK 500 PRO I 121 -166.18 -72.58 REMARK 500 PRO I 128 -84.49 -60.11 REMARK 500 ALA I 131 -13.90 107.15 REMARK 500 PHE I 148 -77.83 -96.49 REMARK 500 ASN I 157 57.73 35.57 REMARK 500 SER I 158 52.44 34.77 REMARK 500 SER I 160 -22.06 -36.65 REMARK 500 SER I 163 99.46 -62.02 REMARK 500 GLN I 173 103.16 -174.70 REMARK 500 SER I 174 57.49 36.75 REMARK 500 TRP I 190 -99.58 -64.94 REMARK 500 PRO I 191 25.57 -56.03 REMARK 500 REMARK 500 THIS ENTRY HAS 89 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 PHE I 148 22.2 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 999 REMARK 999 SEQUENCE THE SEQUENCE OF 2A8 FAB LIGHT CHAIN AND HEAVY CHAIN ARE REMARK 999 NOT AVAILABLE IN ANY DATABASE