REMARK 2 REMARK 2 RESOLUTION. 2.50 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.5.0072 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) : 2.50 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 49.55 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 99.8 REMARK 3 NUMBER OF REFLECTIONS : 31660 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) : 0.220 REMARK 3 R VALUE (WORKING SET) : 0.219 REMARK 3 FREE R VALUE : 0.268 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 3.100 REMARK 3 FREE R VALUE TEST SET COUNT : 1021 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) : 2.50 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.56 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2337 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.67 REMARK 3 BIN R VALUE (WORKING SET) : 0.2860 REMARK 3 BIN FREE R VALUE SET COUNT : 65 REMARK 3 BIN FREE R VALUE : 0.3790 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 6681 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 293 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 24.24 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.04000 REMARK 3 B22 (A**2) : 0.05000 REMARK 3 B33 (A**2) : -0.01000 REMARK 3 B12 (A**2) : -0.00000 REMARK 3 B13 (A**2) : -0.01000 REMARK 3 B23 (A**2) : -0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.752 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.319 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.230 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 22.399 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.906 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.872 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 6837 ; 0.015 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): 4552 ; 0.003 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 9314 ; 1.535 ; 1.963 REMARK 3 BOND ANGLES OTHERS (DEGREES): 11153 ; 0.967 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 865 ; 7.028 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 263 ;33.096 ;23.916 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1100 ;16.386 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 34 ;19.942 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1067 ; 0.085 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 7555 ; 0.007 ; 0.021 REMARK 3 GENERAL PLANES OTHERS (A): 1327 ; 0.002 ; 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): 4359 ; 0.773 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 1754 ; 0.131 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 7079 ; 1.522 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 2478 ; 2.249 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2235 ; 3.960 ; 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 : 2 REMARK 3 REMARK 3 NCS GROUP NUMBER : 1 REMARK 3 CHAIN NAMES : A C REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 A 1 A 214 1 REMARK 3 1 C 1 C 214 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 1 A (A): 2873 ; 0.05 ; 0.05 REMARK 3 TIGHT THERMAL 1 A (A**2): 2873 ; 0.11 ; 0.50 REMARK 3 REMARK 3 NCS GROUP NUMBER : 2 REMARK 3 CHAIN NAMES : B D REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 B 1 B 212 1 REMARK 3 1 D 1 D 212 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 2 B (A): 2586 ; 0.05 ; 0.05 REMARK 3 TIGHT THERMAL 2 B (A**2): 2586 ; 0.09 ; 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 : A 2 A 107 REMARK 3 ORIGIN FOR THE GROUP (A): -10.9813 -26.9253 22.5458 REMARK 3 T TENSOR REMARK 3 T11: 0.0164 T22: 0.0522 REMARK 3 T33: 0.0281 T12: -0.0133 REMARK 3 T13: 0.0025 T23: 0.0093 REMARK 3 L TENSOR REMARK 3 L11: 2.3766 L22: 1.7895 REMARK 3 L33: 1.7551 L12: -0.9874 REMARK 3 L13: -0.6071 L23: -0.1035 REMARK 3 S TENSOR REMARK 3 S11: 0.0278 S12: -0.1351 S13: 0.0591 REMARK 3 S21: -0.1068 S22: -0.0064 S23: -0.0039 REMARK 3 S31: 0.1034 S32: -0.1276 S33: -0.0215 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 108 A 214 REMARK 3 ORIGIN FOR THE GROUP (A): -44.4327 -16.2974 9.2780 REMARK 3 T TENSOR REMARK 3 T11: 0.0308 T22: 0.0702 REMARK 3 T33: 0.0752 T12: 0.0328 REMARK 3 T13: -0.0142 T23: -0.0119 REMARK 3 L TENSOR REMARK 3 L11: 1.9313 L22: 0.7218 REMARK 3 L33: 3.4811 L12: 0.0046 REMARK 3 L13: 1.4906 L23: -0.6621 REMARK 3 S TENSOR REMARK 3 S11: -0.0725 S12: -0.0404 S13: 0.0986 REMARK 3 S21: -0.1013 S22: -0.0195 S23: 0.0936 REMARK 3 S31: -0.0106 S32: -0.0344 S33: 0.0920 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 : B 1 B 82 REMARK 3 ORIGIN FOR THE GROUP (A): -3.3264 -22.1134 0.8056 REMARK 3 T TENSOR REMARK 3 T11: 0.0977 T22: 0.0514 REMARK 3 T33: 0.0342 T12: 0.0640 REMARK 3 T13: 0.0467 T23: 0.0340 REMARK 3 L TENSOR REMARK 3 L11: 2.9914 L22: 1.9244 REMARK 3 L33: 1.8278 L12: -0.1801 REMARK 3 L13: 0.5210 L23: 0.0918 REMARK 3 S TENSOR REMARK 3 S11: 0.1981 S12: 0.2025 S13: 0.0027 REMARK 3 S21: -0.0910 S22: -0.1672 S23: -0.1624 REMARK 3 S31: 0.0668 S32: 0.0894 S33: -0.0309 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 : B 83 B 213 REMARK 3 ORIGIN FOR THE GROUP (A): -28.1707 -8.3980 4.7313 REMARK 3 T TENSOR REMARK 3 T11: 0.0824 T22: 0.0841 REMARK 3 T33: 0.0572 T12: 0.0083 REMARK 3 T13: 0.0217 T23: 0.0222 REMARK 3 L TENSOR REMARK 3 L11: 2.3173 L22: 0.7345 REMARK 3 L33: 0.1565 L12: -0.5107 REMARK 3 L13: 0.5300 L23: -0.2458 REMARK 3 S TENSOR REMARK 3 S11: -0.0205 S12: -0.0291 S13: 0.1811 REMARK 3 S21: -0.0431 S22: 0.0084 S23: 0.0835 REMARK 3 S31: -0.0127 S32: 0.0099 S33: 0.0121 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 : C 1 C 107 REMARK 3 ORIGIN FOR THE GROUP (A): -13.9350 6.1567 38.7563 REMARK 3 T TENSOR REMARK 3 T11: 0.0629 T22: 0.1117 REMARK 3 T33: 0.0824 T12: 0.0013 REMARK 3 T13: -0.0357 T23: 0.0202 REMARK 3 L TENSOR REMARK 3 L11: 1.2665 L22: 1.3071 REMARK 3 L33: 3.7735 L12: -0.9238 REMARK 3 L13: -0.2905 L23: -1.2374 REMARK 3 S TENSOR REMARK 3 S11: 0.1616 S12: -0.0723 S13: 0.0591 REMARK 3 S21: -0.1602 S22: 0.0687 S23: 0.0866 REMARK 3 S31: -0.0610 S32: -0.1411 S33: -0.2303 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 : C 108 C 214 REMARK 3 ORIGIN FOR THE GROUP (A): 18.9578 -4.9872 53.0249 REMARK 3 T TENSOR REMARK 3 T11: 0.0107 T22: 0.0428 REMARK 3 T33: 0.0525 T12: 0.0013 REMARK 3 T13: -0.0149 T23: 0.0302 REMARK 3 L TENSOR REMARK 3 L11: 4.3935 L22: 0.6387 REMARK 3 L33: 0.8716 L12: -0.3557 REMARK 3 L13: -0.1382 L23: 0.4036 REMARK 3 S TENSOR REMARK 3 S11: 0.0091 S12: -0.0802 S13: -0.0789 REMARK 3 S21: 0.0628 S22: -0.0405 S23: -0.1109 REMARK 3 S31: 0.0035 S32: 0.0012 S33: 0.0314 REMARK 3 REMARK 3 TLS GROUP : 7 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : D 1 D 82 REMARK 3 ORIGIN FOR THE GROUP (A): -2.9586 2.5816 18.0456 REMARK 3 T TENSOR REMARK 3 T11: 0.2322 T22: 0.0993 REMARK 3 T33: 0.0479 T12: 0.0788 REMARK 3 T13: -0.0631 T23: -0.0315 REMARK 3 L TENSOR REMARK 3 L11: 3.3466 L22: 0.4289 REMARK 3 L33: 1.3466 L12: -0.4233 REMARK 3 L13: 0.2002 L23: 0.4093 REMARK 3 S TENSOR REMARK 3 S11: 0.1816 S12: 0.0436 S13: 0.0632 REMARK 3 S21: -0.2286 S22: -0.0797 S23: 0.0359 REMARK 3 S31: 0.0013 S32: 0.1516 S33: -0.1019 REMARK 3 REMARK 3 TLS GROUP : 8 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : D 83 D 212 REMARK 3 ORIGIN FOR THE GROUP (A): 10.8299 -12.2872 37.6882 REMARK 3 T TENSOR REMARK 3 T11: 0.0358 T22: 0.0352 REMARK 3 T33: 0.0432 T12: 0.0050 REMARK 3 T13: 0.0157 T23: -0.0149 REMARK 3 L TENSOR REMARK 3 L11: 1.3715 L22: 1.2570 REMARK 3 L33: 1.2558 L12: -0.6299 REMARK 3 L13: 0.6929 L23: -0.4286 REMARK 3 S TENSOR REMARK 3 S11: 0.0157 S12: -0.0071 S13: -0.1305 REMARK 3 S21: -0.1224 S22: 0.0681 S23: -0.0321 REMARK 3 S31: 0.1317 S32: 0.0443 S33: -0.0839 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 : E 30 E 40 REMARK 3 ORIGIN FOR THE GROUP (A): -21.4963 4.4577 20.9532 REMARK 3 T TENSOR REMARK 3 T11: 0.5561 T22: 0.6295 REMARK 3 T33: 0.3354 T12: 0.1387 REMARK 3 T13: 0.0265 T23: 0.1367 REMARK 3 L TENSOR REMARK 3 L11: 3.2359 L22: 0.3036 REMARK 3 L33: 4.2920 L12: -0.9896 REMARK 3 L13: 3.7196 L23: -1.1404 REMARK 3 S TENSOR REMARK 3 S11: 0.7881 S12: 0.8333 S13: -0.5085 REMARK 3 S21: -0.2239 S22: -0.1905 S23: 0.1704 REMARK 3 S31: 0.7905 S32: 0.9168 S33: -0.5976 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 : F 30 F 40 REMARK 3 ORIGIN FOR THE GROUP (A): 7.3471 -24.5214 16.1738 REMARK 3 T TENSOR REMARK 3 T11: 0.1147 T22: 0.4168 REMARK 3 T33: 0.1667 T12: 0.0474 REMARK 3 T13: 0.0787 T23: -0.0449 REMARK 3 L TENSOR REMARK 3 L11: 7.0227 L22: 9.8873 REMARK 3 L33: 0.7688 L12: 1.3360 REMARK 3 L13: 2.0506 L23: -0.8677 REMARK 3 S TENSOR REMARK 3 S11: -0.5985 S12: 0.5656 S13: -0.1877 REMARK 3 S21: -0.3434 S22: 0.5580 S23: -0.7942 REMARK 3 S31: -0.1286 S32: 0.1503 S33: 0.0404 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.40 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING REMARK 3 POSITIONS REMARK 4 REMARK 4 3U0T COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-OCT-11. REMARK 100 THE RCSB ID CODE IS RCSB068162. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ALS REMARK 200 BEAMLINE : 5.0.2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : NULL REMARK 200 DETECTOR MANUFACTURER : NULL REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM REMARK 200 DATA SCALING SOFTWARE : SCALA REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 34993 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.440 REMARK 200 RESOLUTION RANGE LOW (A) : 64.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.7 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL 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: PHASER REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 49.59 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.44 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL 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 32.12500 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 4830 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20020 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -38.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, 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: 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: 4760 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20060 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -37.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: F, 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 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 ARG D 128 REMARK 465 SER D 129 REMARK 465 THR D 130 REMARK 465 SER D 131 REMARK 465 GLU D 132 REMARK 465 ASN D 187 REMARK 465 PHE D 188 REMARK 465 GLY D 189 REMARK 465 THR D 190 REMARK 465 GLN D 191 REMARK 465 ASP A 1 REMARK 465 ARG B 128 REMARK 465 SER B 129 REMARK 465 THR B 130 REMARK 465 ASN B 187 REMARK 465 PHE B 188 REMARK 465 GLY B 189 REMARK 465 THR B 190 REMARK 465 GLN B 191 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 GLN D 1 CG CD OE1 NE2 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 VAL D 110 O HOH D 222 2.01 REMARK 500 O SER A 25 O HOH A 289 2.08 REMARK 500 O GLU B 30 O HOH B 244 2.18 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 C 134 CA - CB - SG ANGL. DEV. = 6.7 DEGREES REMARK 500 CYS A 134 CA - CB - SG ANGL. DEV. = 8.5 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 ALA C 29 21.21 -72.72 REMARK 500 ILE C 51 -61.98 77.26 REMARK 500 LYS C 126 8.03 -59.89 REMARK 500 LYS C 169 -74.28 -61.06 REMARK 500 LYS C 190 -68.49 -93.81 REMARK 500 GLU C 213 49.14 -104.71 REMARK 500 SER D 76 48.81 34.31 REMARK 500 THR D 159 -32.48 -132.13 REMARK 500 MET E 35 47.51 -140.40 REMARK 500 ALA A 29 22.28 -77.40 REMARK 500 ILE A 51 -57.00 78.44 REMARK 500 LYS A 126 0.23 -57.67 REMARK 500 LYS A 169 -74.60 -59.82 REMARK 500 LYS A 190 -60.24 -98.75 REMARK 500 GLU A 213 48.30 -105.45 REMARK 500 SER B 76 48.81 37.61 REMARK 500 THR B 159 -32.38 -132.99 REMARK 500 REMARK 500 REMARK: NULL