SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" AND "BA" IN EACH CHAIN ON SHEET ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" AND "BA" IN EACH CHAIN ON SHEET RECORDS BELOW ARE ACTUALLY A 9-STRANDED BARREL THIS IS REPRESENTED BY A 10-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Mass: 18.015 Da / Num. of mol.: 658 / Source method: isolated from a natural source / Formula: H2O
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Details
Compound details
THE ASYMMETRIC UNIT CONTAINS A DIMER WHICH BY MEANS OF A CRYSTALLOGRAPHIC TWO-FOLD SYMMETRY ...THE ASYMMETRIC UNIT CONTAINS A DIMER WHICH BY MEANS OF A CRYSTALLOGRAPHIC TWO-FOLD SYMMETRY OPERATOR FORMS THE FUNCTIONAL TETRAMERIC ENZYME
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 3
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Sample preparation
Crystal
Density Matthews: 2.71 Å3/Da / Density % sol: 54.7 % Description: WAVELENGTHS QUOTED ARE FOR MAD PEAK, MAD INFLECTION POINT, MAD REMOTE 1, MAD REMOTE2, INHOUSE REFINEMENT, ID14-EH2 HIGH RES REFINEMENT DATA SETS RESPECTIVELY EXPERIMENTAL STATISTICS ...Description: WAVELENGTHS QUOTED ARE FOR MAD PEAK, MAD INFLECTION POINT, MAD REMOTE 1, MAD REMOTE2, INHOUSE REFINEMENT, ID14-EH2 HIGH RES REFINEMENT DATA SETS RESPECTIVELY EXPERIMENTAL STATISTICS QUOTED FOR COMBINED INHOUSE AND HIGH RES DATA SET USED FOR REFINEMENT
Resolution: 1.45→29.8 Å / Num. obs: 1086028 / % possible obs: 98.4 % / Redundancy: 3 % / Rmerge(I) obs: 0.064 / Net I/σ(I): 15
Reflection shell
Resolution: 1.45→1.48 Å / Redundancy: 3 % / Rmerge(I) obs: 0.292 / Mean I/σ(I) obs: 1.5 / % possible all: 97.9
Reflection
*PLUS
Num. obs: 131455 / Num. measured all: 1086028
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Processing
Software
Name
Classification
DENZO
datareduction
MOSFLM
datareduction
SCALEPACK
datascaling
SCALA
datascaling
RSPS
phasing
MLPHARE
phasing
SHELXL-97
refinement
Refinement
Method to determine structure: DIRECT METHODS / Resolution: 1.45→10 Å / Num. parameters: 47082 / Num. restraintsaints: 56585 / Cross valid method: FREE R-VALUE / σ(F): 0 / Stereochemistry target values: ENGH AND HUBER Details: ARP/WARP WITH REFMAC USED FIRST FOLLOWED BY CNS THE FOLLOWING RESIDUES HAVE MISSING ATOMS DUE TO DISORDER: SER A 151 LYS A 185 LYS A 188 ARG A 257 SER A 285 GLU B 150 SER B 151 LYS B 185 LYS B 188 GLU B 216
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1733
6592
5.3 %
RANDOM
all
0.1268
124490
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obs
0.131
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93.4 %
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Solvent computation
Solvent model: MOEWS & KRETSINGER
Refine analyze
Num. disordered residues: 15 / Occupancy sum hydrogen: 4167 / Occupancy sum non hydrogen: 4926.25
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