REMARK 2 REMARK 2 RESOLUTION. 2.60 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) : 2.60 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 48.34 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.8 REMARK 3 NUMBER OF REFLECTIONS : 58339 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) : 0.202 REMARK 3 R VALUE (WORKING SET) : 0.199 REMARK 3 FREE R VALUE : 0.253 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 3094 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) : 2.60 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.67 REMARK 3 REFLECTION IN BIN (WORKING SET) : 4225 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.98 REMARK 3 BIN R VALUE (WORKING SET) : 0.2950 REMARK 3 BIN FREE R VALUE SET COUNT : 247 REMARK 3 BIN FREE R VALUE : 0.3580 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 13377 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 33 REMARK 3 SOLVENT ATOMS : 518 REMARK 3 REMARK 3 B VALUES. REMARK 3 B VALUE TYPE : LIKELY RESIDUAL REMARK 3 FROM WILSON PLOT (A**2) : 51.40 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 38.44 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.55000 REMARK 3 B22 (A**2) : 1.79000 REMARK 3 B33 (A**2) : -1.24000 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): 1.220 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.328 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.233 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 22.590 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.943 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.905 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 13731 ; 0.013 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 18690 ; 1.420 ; 1.959 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 1748 ; 6.311 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 539 ;34.310 ;24.230 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 2211 ;16.889 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 60 ;18.933 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 2116 ; 0.093 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 10304 ; 0.005 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 5286 ; 0.215 ; 0.200 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 9182 ; 0.306 ; 0.200 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 636 ; 0.148 ; 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): 96 ; 0.258 ; 0.200 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 19 ; 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): 8915 ; 0.937 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 14107 ; 1.069 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 5524 ; 2.093 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 4583 ; 3.111 ; 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 : 11 REMARK 3 REMARK 3 NCS GROUP NUMBER : 1 REMARK 3 CHAIN NAMES : L A C E REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 L 2 L 25 3 REMARK 3 1 A 2 A 25 3 REMARK 3 1 C 2 C 25 3 REMARK 3 1 E 2 E 25 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 1 L (A): 92 ; 0.05 ; 0.05 REMARK 3 TIGHT POSITIONAL 1 A (A): 92 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 1 C (A): 92 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 1 E (A): 92 ; 0.05 ; 0.05 REMARK 3 LOOSE POSITIONAL 1 L (A): 73 ; 0.39 ; 5.00 REMARK 3 LOOSE POSITIONAL 1 A (A): 73 ; 0.21 ; 5.00 REMARK 3 LOOSE POSITIONAL 1 C (A): 73 ; 0.27 ; 5.00 REMARK 3 LOOSE POSITIONAL 1 E (A): 73 ; 0.32 ; 5.00 REMARK 3 TIGHT THERMAL 1 L (A**2): 92 ; 0.16 ; 0.50 REMARK 3 TIGHT THERMAL 1 A (A**2): 92 ; 0.11 ; 0.50 REMARK 3 TIGHT THERMAL 1 C (A**2): 92 ; 0.12 ; 0.50 REMARK 3 TIGHT THERMAL 1 E (A**2): 92 ; 0.12 ; 0.50 REMARK 3 LOOSE THERMAL 1 L (A**2): 73 ; 1.85 ; 10.00 REMARK 3 LOOSE THERMAL 1 A (A**2): 73 ; 1.04 ; 10.00 REMARK 3 LOOSE THERMAL 1 C (A**2): 73 ; 0.94 ; 10.00 REMARK 3 LOOSE THERMAL 1 E (A**2): 73 ; 1.76 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 2 REMARK 3 CHAIN NAMES : L A C E REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 L 27 L 80 3 REMARK 3 1 A 27 A 80 3 REMARK 3 1 C 27 C 80 3 REMARK 3 1 E 27 E 80 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 2 L (A): 220 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 2 A (A): 220 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 2 C (A): 220 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 2 E (A): 220 ; 0.04 ; 0.05 REMARK 3 LOOSE POSITIONAL 2 L (A): 183 ; 0.50 ; 5.00 REMARK 3 LOOSE POSITIONAL 2 A (A): 183 ; 0.40 ; 5.00 REMARK 3 LOOSE POSITIONAL 2 C (A): 183 ; 0.44 ; 5.00 REMARK 3 LOOSE POSITIONAL 2 E (A): 183 ; 0.51 ; 5.00 REMARK 3 TIGHT THERMAL 2 L (A**2): 220 ; 0.13 ; 0.50 REMARK 3 TIGHT THERMAL 2 A (A**2): 220 ; 0.12 ; 0.50 REMARK 3 TIGHT THERMAL 2 C (A**2): 220 ; 0.11 ; 0.50 REMARK 3 TIGHT THERMAL 2 E (A**2): 220 ; 0.10 ; 0.50 REMARK 3 LOOSE THERMAL 2 L (A**2): 183 ; 1.56 ; 10.00 REMARK 3 LOOSE THERMAL 2 A (A**2): 183 ; 1.13 ; 10.00 REMARK 3 LOOSE THERMAL 2 C (A**2): 183 ; 1.35 ; 10.00 REMARK 3 LOOSE THERMAL 2 E (A**2): 183 ; 1.44 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 3 REMARK 3 CHAIN NAMES : L A C E REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 L 96 L 107 3 REMARK 3 1 A 96 A 107 3 REMARK 3 1 C 96 C 107 3 REMARK 3 1 E 96 E 107 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 3 L (A): 48 ; 0.05 ; 0.05 REMARK 3 TIGHT POSITIONAL 3 A (A): 48 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 3 C (A): 48 ; 0.05 ; 0.05 REMARK 3 TIGHT POSITIONAL 3 E (A): 48 ; 0.04 ; 0.05 REMARK 3 LOOSE POSITIONAL 3 L (A): 40 ; 0.42 ; 5.00 REMARK 3 LOOSE POSITIONAL 3 A (A): 40 ; 0.34 ; 5.00 REMARK 3 LOOSE POSITIONAL 3 C (A): 40 ; 0.34 ; 5.00 REMARK 3 LOOSE POSITIONAL 3 E (A): 40 ; 0.40 ; 5.00 REMARK 3 TIGHT THERMAL 3 L (A**2): 48 ; 0.15 ; 0.50 REMARK 3 TIGHT THERMAL 3 A (A**2): 48 ; 0.13 ; 0.50 REMARK 3 TIGHT THERMAL 3 C (A**2): 48 ; 0.11 ; 0.50 REMARK 3 TIGHT THERMAL 3 E (A**2): 48 ; 0.11 ; 0.50 REMARK 3 LOOSE THERMAL 3 L (A**2): 40 ; 1.77 ; 10.00 REMARK 3 LOOSE THERMAL 3 A (A**2): 40 ; 1.76 ; 10.00 REMARK 3 LOOSE THERMAL 3 C (A**2): 40 ; 2.27 ; 10.00 REMARK 3 LOOSE THERMAL 3 E (A**2): 40 ; 1.41 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 4 REMARK 3 CHAIN NAMES : L A C E REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 L 108 L 211 3 REMARK 3 1 A 108 A 211 3 REMARK 3 1 C 108 C 211 3 REMARK 3 1 E 108 E 211 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 4 L (A): 416 ; 0.06 ; 0.05 REMARK 3 TIGHT POSITIONAL 4 A (A): 416 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 4 C (A): 416 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 4 E (A): 416 ; 0.05 ; 0.05 REMARK 3 LOOSE POSITIONAL 4 L (A): 391 ; 0.55 ; 5.00 REMARK 3 LOOSE POSITIONAL 4 A (A): 391 ; 0.49 ; 5.00 REMARK 3 LOOSE POSITIONAL 4 C (A): 391 ; 0.49 ; 5.00 REMARK 3 LOOSE POSITIONAL 4 E (A): 391 ; 0.57 ; 5.00 REMARK 3 TIGHT THERMAL 4 L (A**2): 416 ; 0.12 ; 0.50 REMARK 3 TIGHT THERMAL 4 A (A**2): 416 ; 0.11 ; 0.50 REMARK 3 TIGHT THERMAL 4 C (A**2): 416 ; 0.10 ; 0.50 REMARK 3 TIGHT THERMAL 4 E (A**2): 416 ; 0.09 ; 0.50 REMARK 3 LOOSE THERMAL 4 L (A**2): 391 ; 1.59 ; 10.00 REMARK 3 LOOSE THERMAL 4 A (A**2): 391 ; 1.40 ; 10.00 REMARK 3 LOOSE THERMAL 4 C (A**2): 391 ; 1.21 ; 10.00 REMARK 3 LOOSE THERMAL 4 E (A**2): 391 ; 1.38 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 5 REMARK 3 CHAIN NAMES : H B D F REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 2 H 60 3 REMARK 3 1 B 2 B 60 3 REMARK 3 1 D 2 D 60 3 REMARK 3 1 F 2 F 60 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 5 H (A): 240 ; 0.05 ; 0.05 REMARK 3 TIGHT POSITIONAL 5 B (A): 240 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 5 D (A): 240 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 5 F (A): 240 ; 0.05 ; 0.05 REMARK 3 LOOSE POSITIONAL 5 H (A): 225 ; 0.53 ; 5.00 REMARK 3 LOOSE POSITIONAL 5 B (A): 225 ; 0.67 ; 5.00 REMARK 3 LOOSE POSITIONAL 5 D (A): 225 ; 0.41 ; 5.00 REMARK 3 LOOSE POSITIONAL 5 F (A): 225 ; 0.57 ; 5.00 REMARK 3 TIGHT THERMAL 5 H (A**2): 240 ; 0.10 ; 0.50 REMARK 3 TIGHT THERMAL 5 B (A**2): 240 ; 0.09 ; 0.50 REMARK 3 TIGHT THERMAL 5 D (A**2): 240 ; 0.11 ; 0.50 REMARK 3 TIGHT THERMAL 5 F (A**2): 240 ; 0.09 ; 0.50 REMARK 3 LOOSE THERMAL 5 H (A**2): 225 ; 1.91 ; 10.00 REMARK 3 LOOSE THERMAL 5 B (A**2): 225 ; 1.74 ; 10.00 REMARK 3 LOOSE THERMAL 5 D (A**2): 225 ; 1.34 ; 10.00 REMARK 3 LOOSE THERMAL 5 F (A**2): 225 ; 1.84 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 6 REMARK 3 CHAIN NAMES : L A C E REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 L 82 L 88 3 REMARK 3 1 A 82 A 88 3 REMARK 3 1 C 82 C 88 3 REMARK 3 1 E 82 E 88 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 6 L (A): 36 ; 0.05 ; 0.05 REMARK 3 TIGHT POSITIONAL 6 A (A): 36 ; 0.03 ; 0.05 REMARK 3 TIGHT POSITIONAL 6 C (A): 36 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 6 E (A): 36 ; 0.04 ; 0.05 REMARK 3 LOOSE POSITIONAL 6 L (A): 36 ; 0.68 ; 5.00 REMARK 3 LOOSE POSITIONAL 6 A (A): 36 ; 0.64 ; 5.00 REMARK 3 LOOSE POSITIONAL 6 C (A): 36 ; 0.33 ; 5.00 REMARK 3 LOOSE POSITIONAL 6 E (A): 36 ; 0.33 ; 5.00 REMARK 3 TIGHT THERMAL 6 L (A**2): 36 ; 0.08 ; 0.50 REMARK 3 TIGHT THERMAL 6 A (A**2): 36 ; 0.09 ; 0.50 REMARK 3 TIGHT THERMAL 6 C (A**2): 36 ; 0.14 ; 0.50 REMARK 3 TIGHT THERMAL 6 E (A**2): 36 ; 0.10 ; 0.50 REMARK 3 LOOSE THERMAL 6 L (A**2): 36 ; 1.08 ; 10.00 REMARK 3 LOOSE THERMAL 6 A (A**2): 36 ; 1.68 ; 10.00 REMARK 3 LOOSE THERMAL 6 C (A**2): 36 ; 2.00 ; 10.00 REMARK 3 LOOSE THERMAL 6 E (A**2): 36 ; 2.04 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 7 REMARK 3 CHAIN NAMES : H B D F REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 67 H 96 3 REMARK 3 1 B 67 B 96 3 REMARK 3 1 D 67 D 96 3 REMARK 3 1 F 67 F 96 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 7 H (A): 132 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 7 B (A): 132 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 7 D (A): 132 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 7 F (A): 132 ; 0.04 ; 0.05 REMARK 3 LOOSE POSITIONAL 7 H (A): 143 ; 0.46 ; 5.00 REMARK 3 LOOSE POSITIONAL 7 B (A): 143 ; 0.51 ; 5.00 REMARK 3 LOOSE POSITIONAL 7 D (A): 143 ; 0.48 ; 5.00 REMARK 3 LOOSE POSITIONAL 7 F (A): 143 ; 0.73 ; 5.00 REMARK 3 TIGHT THERMAL 7 H (A**2): 132 ; 0.10 ; 0.50 REMARK 3 TIGHT THERMAL 7 B (A**2): 132 ; 0.11 ; 0.50 REMARK 3 TIGHT THERMAL 7 D (A**2): 132 ; 0.11 ; 0.50 REMARK 3 TIGHT THERMAL 7 F (A**2): 132 ; 0.10 ; 0.50 REMARK 3 LOOSE THERMAL 7 H (A**2): 143 ; 2.07 ; 10.00 REMARK 3 LOOSE THERMAL 7 B (A**2): 143 ; 1.84 ; 10.00 REMARK 3 LOOSE THERMAL 7 D (A**2): 143 ; 1.59 ; 10.00 REMARK 3 LOOSE THERMAL 7 F (A**2): 143 ; 1.51 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 8 REMARK 3 CHAIN NAMES : H B D F REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 102 H 113 3 REMARK 3 1 B 102 B 113 3 REMARK 3 1 D 102 D 113 3 REMARK 3 1 F 102 F 113 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 8 H (A): 48 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 8 B (A): 48 ; 0.05 ; 0.05 REMARK 3 TIGHT POSITIONAL 8 D (A): 48 ; 0.05 ; 0.05 REMARK 3 TIGHT POSITIONAL 8 F (A): 48 ; 0.04 ; 0.05 REMARK 3 LOOSE POSITIONAL 8 H (A): 41 ; 0.50 ; 5.00 REMARK 3 LOOSE POSITIONAL 8 B (A): 41 ; 0.55 ; 5.00 REMARK 3 LOOSE POSITIONAL 8 D (A): 41 ; 0.53 ; 5.00 REMARK 3 LOOSE POSITIONAL 8 F (A): 41 ; 0.66 ; 5.00 REMARK 3 TIGHT THERMAL 8 H (A**2): 48 ; 0.10 ; 0.50 REMARK 3 TIGHT THERMAL 8 B (A**2): 48 ; 0.10 ; 0.50 REMARK 3 TIGHT THERMAL 8 D (A**2): 48 ; 0.10 ; 0.50 REMARK 3 TIGHT THERMAL 8 F (A**2): 48 ; 0.09 ; 0.50 REMARK 3 LOOSE THERMAL 8 H (A**2): 41 ; 1.23 ; 10.00 REMARK 3 LOOSE THERMAL 8 B (A**2): 41 ; 1.18 ; 10.00 REMARK 3 LOOSE THERMAL 8 D (A**2): 41 ; 1.36 ; 10.00 REMARK 3 LOOSE THERMAL 8 F (A**2): 41 ; 2.28 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 9 REMARK 3 CHAIN NAMES : H B D F REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 114 H 227 3 REMARK 3 1 B 114 B 227 3 REMARK 3 1 D 114 D 227 3 REMARK 3 1 F 114 F 227 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 9 H (A): 400 ; 0.05 ; 0.05 REMARK 3 TIGHT POSITIONAL 9 B (A): 400 ; 0.05 ; 0.05 REMARK 3 TIGHT POSITIONAL 9 D (A): 400 ; 0.04 ; 0.05 REMARK 3 TIGHT POSITIONAL 9 F (A): 400 ; 0.05 ; 0.05 REMARK 3 LOOSE POSITIONAL 9 H (A): 321 ; 0.45 ; 5.00 REMARK 3 LOOSE POSITIONAL 9 B (A): 321 ; 0.46 ; 5.00 REMARK 3 LOOSE POSITIONAL 9 D (A): 321 ; 0.47 ; 5.00 REMARK 3 LOOSE POSITIONAL 9 F (A): 321 ; 0.49 ; 5.00 REMARK 3 TIGHT THERMAL 9 H (A**2): 400 ; 0.11 ; 0.50 REMARK 3 TIGHT THERMAL 9 B (A**2): 400 ; 0.11 ; 0.50 REMARK 3 TIGHT THERMAL 9 D (A**2): 400 ; 0.09 ; 0.50 REMARK 3 TIGHT THERMAL 9 F (A**2): 400 ; 0.09 ; 0.50 REMARK 3 LOOSE THERMAL 9 H (A**2): 321 ; 1.27 ; 10.00 REMARK 3 LOOSE THERMAL 9 B (A**2): 321 ; 1.02 ; 10.00 REMARK 3 LOOSE THERMAL 9 D (A**2): 321 ; 1.14 ; 10.00 REMARK 3 LOOSE THERMAL 9 F (A**2): 321 ; 1.35 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 10 REMARK 3 CHAIN NAMES : H D REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 61 H 66 3 REMARK 3 1 D 61 D 66 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 10 H (A): 24 ; 0.03 ; 0.05 REMARK 3 LOOSE POSITIONAL 10 H (A): 23 ; 0.37 ; 5.00 REMARK 3 TIGHT THERMAL 10 H (A**2): 24 ; 0.14 ; 0.50 REMARK 3 LOOSE THERMAL 10 H (A**2): 23 ; 0.91 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 11 REMARK 3 CHAIN NAMES : B F REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 B 61 B 66 3 REMARK 3 1 F 61 F 66 3 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 11 B (A): 24 ; 0.05 ; 0.05 REMARK 3 LOOSE POSITIONAL 11 B (A): 23 ; 0.79 ; 5.00 REMARK 3 TIGHT THERMAL 11 B (A**2): 24 ; 0.07 ; 0.50 REMARK 3 LOOSE THERMAL 11 B (A**2): 23 ; 0.60 ; 10.00 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 16 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 107 REMARK 3 ORIGIN FOR THE GROUP (A): 33.4882 -11.5279 4.7275 REMARK 3 T TENSOR REMARK 3 T11: -0.1329 T22: -0.2755 REMARK 3 T33: -0.2047 T12: -0.0071 REMARK 3 T13: 0.0009 T23: 0.0204 REMARK 3 L TENSOR REMARK 3 L11: 4.9082 L22: 2.4644 REMARK 3 L33: 3.1423 L12: -0.2480 REMARK 3 L13: 0.5241 L23: -0.0082 REMARK 3 S TENSOR REMARK 3 S11: -0.1083 S12: 0.1427 S13: 0.1746 REMARK 3 S21: 0.0230 S22: 0.0002 S23: -0.1436 REMARK 3 S31: -0.0832 S32: 0.0460 S33: 0.1081 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 108 L 213 REMARK 3 ORIGIN FOR THE GROUP (A): 13.9472 -26.8867 -21.5006 REMARK 3 T TENSOR REMARK 3 T11: -0.0962 T22: -0.2739 REMARK 3 T33: -0.1739 T12: -0.0233 REMARK 3 T13: 0.0205 T23: 0.0039 REMARK 3 L TENSOR REMARK 3 L11: 3.2889 L22: 1.8841 REMARK 3 L33: 4.6836 L12: 0.6615 REMARK 3 L13: -0.3466 L23: 0.9171 REMARK 3 S TENSOR REMARK 3 S11: -0.2298 S12: 0.2298 S13: -0.2477 REMARK 3 S21: -0.3520 S22: 0.0918 S23: 0.0527 REMARK 3 S31: 0.1360 S32: 0.0292 S33: 0.1380 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 1 H 113 REMARK 3 ORIGIN FOR THE GROUP (A): 46.1715 -3.6536 -10.3702 REMARK 3 T TENSOR REMARK 3 T11: -0.2106 T22: -0.1680 REMARK 3 T33: -0.0783 T12: -0.0288 REMARK 3 T13: 0.0178 T23: 0.0591 REMARK 3 L TENSOR REMARK 3 L11: 3.4645 L22: 4.2486 REMARK 3 L33: 4.0385 L12: -0.3040 REMARK 3 L13: -0.0957 L23: 1.2663 REMARK 3 S TENSOR REMARK 3 S11: 0.0069 S12: 0.0995 S13: 0.2891 REMARK 3 S21: 0.1161 S22: -0.0432 S23: -0.1509 REMARK 3 S31: 0.0259 S32: 0.0523 S33: 0.0363 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 114 H 228 REMARK 3 ORIGIN FOR THE GROUP (A): 19.6173 -13.1866 -26.7923 REMARK 3 T TENSOR REMARK 3 T11: -0.0696 T22: -0.2114 REMARK 3 T33: -0.1101 T12: -0.0284 REMARK 3 T13: 0.0170 T23: 0.0127 REMARK 3 L TENSOR REMARK 3 L11: 6.9873 L22: 1.3530 REMARK 3 L33: 2.8653 L12: -0.6259 REMARK 3 L13: -1.5035 L23: 0.3712 REMARK 3 S TENSOR REMARK 3 S11: -0.0283 S12: 0.4035 S13: 0.3441 REMARK 3 S21: -0.1249 S22: 0.0816 S23: 0.0867 REMARK 3 S31: -0.1314 S32: -0.1071 S33: -0.0532 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 107 REMARK 3 ORIGIN FOR THE GROUP (A): 24.0456 -17.3321 25.3977 REMARK 3 T TENSOR REMARK 3 T11: -0.1701 T22: -0.1534 REMARK 3 T33: -0.2214 T12: -0.0085 REMARK 3 T13: -0.0001 T23: -0.0089 REMARK 3 L TENSOR REMARK 3 L11: 3.6239 L22: 3.1734 REMARK 3 L33: 5.4898 L12: 1.1097 REMARK 3 L13: 0.0839 L23: 0.2055 REMARK 3 S TENSOR REMARK 3 S11: 0.0407 S12: -0.2872 S13: -0.1267 REMARK 3 S21: 0.0399 S22: -0.1701 S23: -0.0199 REMARK 3 S31: 0.1469 S32: -0.1334 S33: 0.1294 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 108 A 213 REMARK 3 ORIGIN FOR THE GROUP (A): 45.5260 -4.2992 51.0891 REMARK 3 T TENSOR REMARK 3 T11: -0.1987 T22: 0.0289 REMARK 3 T33: -0.0989 T12: -0.0515 REMARK 3 T13: 0.0208 T23: -0.0354 REMARK 3 L TENSOR REMARK 3 L11: 3.4248 L22: 2.2418 REMARK 3 L33: 8.3763 L12: 1.2227 REMARK 3 L13: 3.2979 L23: 0.1224 REMARK 3 S TENSOR REMARK 3 S11: 0.0534 S12: -0.2118 S13: -0.1052 REMARK 3 S21: -0.0594 S22: 0.0312 S23: -0.3009 REMARK 3 S31: -0.0491 S32: 0.4235 S33: -0.0846 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 1 B 113 REMARK 3 ORIGIN FOR THE GROUP (A): 11.8322 -24.8784 40.7677 REMARK 3 T TENSOR REMARK 3 T11: -0.0336 T22: 0.0831 REMARK 3 T33: -0.1476 T12: -0.1769 REMARK 3 T13: 0.0221 T23: -0.0326 REMARK 3 L TENSOR REMARK 3 L11: 3.3440 L22: 3.2914 REMARK 3 L33: 5.1616 L12: 0.4240 REMARK 3 L13: 1.3303 L23: -0.1070 REMARK 3 S TENSOR REMARK 3 S11: 0.1831 S12: 0.2698 S13: -0.2148 REMARK 3 S21: 0.2106 S22: -0.2394 S23: -0.0468 REMARK 3 S31: 0.0950 S32: 0.1216 S33: 0.0563 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 114 B 228 REMARK 3 ORIGIN FOR THE GROUP (A): 30.7549 -3.2883 56.3287 REMARK 3 T TENSOR REMARK 3 T11: -0.2049 T22: 0.0691 REMARK 3 T33: -0.0961 T12: -0.0557 REMARK 3 T13: 0.0036 T23: -0.0619 REMARK 3 L TENSOR REMARK 3 L11: 2.4636 L22: 7.2289 REMARK 3 L33: 3.7396 L12: 1.1748 REMARK 3 L13: 0.2980 L23: -0.2653 REMARK 3 S TENSOR REMARK 3 S11: 0.1875 S12: -0.3443 S13: 0.4181 REMARK 3 S21: 0.1772 S22: -0.2603 S23: 0.1263 REMARK 3 S31: -0.1249 S32: -0.0652 S33: 0.0728 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 : C 1 C 107 REMARK 3 ORIGIN FOR THE GROUP (A): 6.3544 11.3189 3.9707 REMARK 3 T TENSOR REMARK 3 T11: -0.0871 T22: -0.2034 REMARK 3 T33: -0.1796 T12: 0.0123 REMARK 3 T13: 0.0210 T23: -0.0128 REMARK 3 L TENSOR REMARK 3 L11: 4.0521 L22: 3.8470 REMARK 3 L33: 4.4073 L12: 0.8654 REMARK 3 L13: -0.4439 L23: 0.5793 REMARK 3 S TENSOR REMARK 3 S11: -0.0681 S12: 0.0421 S13: 0.0490 REMARK 3 S21: 0.0768 S22: -0.2016 S23: 0.1513 REMARK 3 S31: 0.0265 S32: -0.0087 S33: 0.2697 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 : C 108 C 213 REMARK 3 ORIGIN FOR THE GROUP (A): 27.7083 26.4497 -20.8775 REMARK 3 T TENSOR REMARK 3 T11: 0.0305 T22: -0.2761 REMARK 3 T33: -0.0260 T12: -0.0254 REMARK 3 T13: 0.0238 T23: 0.0105 REMARK 3 L TENSOR REMARK 3 L11: 4.3729 L22: 1.9798 REMARK 3 L33: 6.9049 L12: 0.7739 REMARK 3 L13: -0.0061 L23: -0.8508 REMARK 3 S TENSOR REMARK 3 S11: -0.0906 S12: 0.1305 S13: 0.3002 REMARK 3 S21: -0.3937 S22: 0.0010 S23: -0.1840 REMARK 3 S31: -0.5280 S32: 0.0944 S33: 0.0896 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 : D 1 D 113 REMARK 3 ORIGIN FOR THE GROUP (A): -4.8433 3.2489 -12.1706 REMARK 3 T TENSOR REMARK 3 T11: -0.1861 T22: -0.0921 REMARK 3 T33: -0.0844 T12: 0.0433 REMARK 3 T13: -0.0048 T23: -0.0572 REMARK 3 L TENSOR REMARK 3 L11: 3.5578 L22: 4.4083 REMARK 3 L33: 4.2820 L12: 0.5974 REMARK 3 L13: -0.1951 L23: -1.2560 REMARK 3 S TENSOR REMARK 3 S11: 0.0509 S12: -0.0072 S13: 0.1015 REMARK 3 S21: 0.0472 S22: -0.1434 S23: 0.3092 REMARK 3 S31: -0.0759 S32: -0.3034 S33: 0.0925 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 : D 114 D 228 REMARK 3 ORIGIN FOR THE GROUP (A): 22.9465 12.5424 -26.3948 REMARK 3 T TENSOR REMARK 3 T11: 0.0451 T22: -0.2237 REMARK 3 T33: 0.0161 T12: -0.0371 REMARK 3 T13: 0.0255 T23: -0.0133 REMARK 3 L TENSOR REMARK 3 L11: 9.8486 L22: 1.5536 REMARK 3 L33: 3.4009 L12: -1.3035 REMARK 3 L13: 1.4393 L23: -0.3249 REMARK 3 S TENSOR REMARK 3 S11: -0.1351 S12: 0.5633 S13: -0.4375 REMARK 3 S21: -0.1877 S22: 0.0880 S23: -0.2437 REMARK 3 S31: -0.1174 S32: 0.1589 S33: 0.0471 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 : E 1 E 107 REMARK 3 ORIGIN FOR THE GROUP (A): 26.6044 -17.1801 -80.7420 REMARK 3 T TENSOR REMARK 3 T11: -0.0635 T22: -0.0095 REMARK 3 T33: -0.1599 T12: -0.0346 REMARK 3 T13: 0.0144 T23: -0.0204 REMARK 3 L TENSOR REMARK 3 L11: 3.3798 L22: 3.5199 REMARK 3 L33: 5.3396 L12: 0.9687 REMARK 3 L13: 0.1763 L23: 0.3466 REMARK 3 S TENSOR REMARK 3 S11: 0.0930 S12: -0.1899 S13: -0.1650 REMARK 3 S21: 0.0721 S22: -0.3450 S23: 0.0864 REMARK 3 S31: 0.0846 S32: -0.2198 S33: 0.2520 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 : E 108 E 213 REMARK 3 ORIGIN FOR THE GROUP (A): 49.2340 -3.4249 -56.0486 REMARK 3 T TENSOR REMARK 3 T11: -0.1820 T22: 0.1276 REMARK 3 T33: -0.1039 T12: -0.0463 REMARK 3 T13: 0.0284 T23: -0.0233 REMARK 3 L TENSOR REMARK 3 L11: 2.9525 L22: 2.6211 REMARK 3 L33: 6.0096 L12: 0.9756 REMARK 3 L13: 2.5198 L23: -0.1069 REMARK 3 S TENSOR REMARK 3 S11: -0.0112 S12: -0.2228 S13: -0.0124 REMARK 3 S21: -0.2161 S22: 0.0951 S23: -0.2557 REMARK 3 S31: -0.0620 S32: 0.4202 S33: -0.0839 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 : F 1 F 113 REMARK 3 ORIGIN FOR THE GROUP (A): 15.5281 -25.2102 -64.5471 REMARK 3 T TENSOR REMARK 3 T11: 0.1320 T22: 0.2327 REMARK 3 T33: 0.0632 T12: -0.1942 REMARK 3 T13: 0.1264 T23: -0.1142 REMARK 3 L TENSOR REMARK 3 L11: 3.4846 L22: 2.5302 REMARK 3 L33: 4.6245 L12: 0.2317 REMARK 3 L13: 1.1683 L23: 0.4278 REMARK 3 S TENSOR REMARK 3 S11: -0.1085 S12: 0.4523 S13: -0.3689 REMARK 3 S21: 0.2991 S22: -0.2303 S23: 0.4865 REMARK 3 S31: 0.3804 S32: -0.2377 S33: 0.3389 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 : F 114 F 228 REMARK 3 ORIGIN FOR THE GROUP (A): 34.8636 -3.5149 -49.8813 REMARK 3 T TENSOR REMARK 3 T11: -0.1847 T22: 0.0801 REMARK 3 T33: -0.0421 T12: -0.0593 REMARK 3 T13: -0.0207 T23: 0.0225 REMARK 3 L TENSOR REMARK 3 L11: 1.8154 L22: 6.5755 REMARK 3 L33: 3.4709 L12: 1.1020 REMARK 3 L13: -0.1640 L23: -0.7975 REMARK 3 S TENSOR REMARK 3 S11: 0.0039 S12: -0.1636 S13: 0.3153 REMARK 3 S21: 0.0889 S22: -0.0083 S23: 0.2335 REMARK 3 S31: -0.2703 S32: 0.1150 S33: 0.0044 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : 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 RIDING REMARK 3 POSITIONS REMARK 4 REMARK 4 3CFJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-MAR-08. REMARK 100 THE RCSB ID CODE IS RCSB046713. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 28-JAN-05 REMARK 200 TEMPERATURE (KELVIN) : 100.0 REMARK 200 PH : 4.60 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ALS REMARK 200 BEAMLINE : 8.2.1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.03319 REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL, SI(111) REMARK 200 OPTICS : MONOCHROMATOR REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 210 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 63551 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.600 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.7 REMARK 200 DATA REDUNDANCY : 4.100 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.10800 REMARK 200 FOR THE DATA SET : 11.9000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.69 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.9 REMARK 200 DATA REDUNDANCY IN SHELL : 4.10 REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.62800 REMARK 200 FOR SHELL : 2.000 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: PDB ENTRY 1Y0L REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 52.48 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.59 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 30% MPEG 2000, 0.2M (NH4)2SO4, 0.1M REMARK 280 ACETATE, PH 4.6, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K, REMARK 280 PH 4.60 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 40.56850 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 106.06550 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 57.23550 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 106.06550 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 40.56850 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 57.23550 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3, 4 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: 4550 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20320 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 28.4 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 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: 3980 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20560 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 17.5 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: 3 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: 4260 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20500 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 19.6 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350 REMARK 350 BIOMOLECULE: 4 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: 3800 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20350 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 17.4 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, F 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 L 214 REMARK 465 SER H 229 REMARK 465 CYS H 230 REMARK 465 ASP H 231 REMARK 465 CYS A 214 REMARK 465 SER B 229 REMARK 465 CYS B 230 REMARK 465 ASP B 231 REMARK 465 CYS C 214 REMARK 465 SER D 229 REMARK 465 CYS D 230 REMARK 465 ASP D 231 REMARK 465 CYS E 214 REMARK 465 SER F 229 REMARK 465 CYS F 230 REMARK 465 ASP F 231 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 TYR F 100 CG CD1 CD2 CE1 CE2 CZ OH REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS 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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) 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 RES CSSEQI ATM2 DEVIATION REMARK 500 LYS C 188 CD LYS C 188 CE 0.262 REMARK 500 ARG F 31 CZ ARG F 31 NH1 0.123 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 F 31 NE - CZ - NH2 ANGL. DEV. = -3.9 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 ASP L 41 23.86 80.75 REMARK 500 THR L 51 -53.81 73.00 REMARK 500 ALA L 84 176.13 179.63 REMARK 500 SER L 93 -118.91 70.16 REMARK 500 ASP H 98 87.24 156.90 REMARK 500 ASP H 146 61.09 72.63 REMARK 500 ASP A 41 22.99 82.31 REMARK 500 THR A 51 -51.48 78.57 REMARK 500 ASN A 52 18.23 -142.12 REMARK 500 SER A 93 -73.06 61.47 REMARK 500 ASP B 98 88.48 -159.58 REMARK 500 ASP B 146 62.03 68.44 REMARK 500 ASP C 41 25.90 80.07 REMARK 500 THR C 51 -52.46 77.33 REMARK 500 ASN C 52 17.46 -142.91 REMARK 500 SER C 93 -125.45 70.53 REMARK 500 ASN C 94 37.32 -97.08 REMARK 500 ASP D 98 91.23 -175.52 REMARK 500 ASP D 146 64.55 67.66 REMARK 500 ASP E 41 24.18 81.53 REMARK 500 THR E 51 -49.37 76.40 REMARK 500 ASN E 52 17.97 -143.24 REMARK 500 GLU E 81 -9.62 -58.05 REMARK 500 ALA E 84 177.82 178.26 REMARK 500 ASN E 92 77.69 -112.24 REMARK 500 SER E 93 -102.67 61.61 REMARK 500 LYS F 66 -32.27 -136.22 REMARK 500 ASP F 98 95.25 -179.13 REMARK 500 ASP F 146 63.06 67.80 REMARK 500 THR F 167 -37.88 -132.65 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 602 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 D 601 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 D 603 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL L 701 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 703 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 702 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1Y0L RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURE OF CATALYTIC ANTIBODY 34E4 IN COMPLEX REMARK 900 WITH HAPTEN, DETERMINED AT 2.50 ANGSTROM RESOLUTION REMARK 900 RELATED ID: 1Y18 RELATED DB: PDB REMARK 900 THE CRYSTAL STRUCTURE OF CATALYTIC ANTIBODY 34E4 E(H50)D REMARK 900 MUTANT IN COMPLEX WITH HAPTEN, DETERMINED AT 2.80 ANGSTROM REMARK 900 RESOLUTION REMARK 900 RELATED ID: 3CFK RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF CATALYTIC ELIMINATION ANTIBODY 34E4, REMARK 900 TRICLINIC CRYSTAL FORM