SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Mass: 18.015 Da / Num. of mol.: 145 / Source method: isolated from a natural source / Formula: H2O
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Details
Compound details
ENGINEERED RESIDUE IN CHAIN A, CYS 7 TO ALA ENGINEERED RESIDUE IN CHAIN A, HIS 47 TO SER ENGINEERED ...ENGINEERED RESIDUE IN CHAIN A, CYS 7 TO ALA ENGINEERED RESIDUE IN CHAIN A, HIS 47 TO SER ENGINEERED RESIDUE IN CHAIN A, HIS 49 TO SER ENGINEERED RESIDUE IN CHAIN A, PHE 51 TO GLU ENGINEERED RESIDUE IN CHAIN A, GLY 52 TO GLU ENGINEERED RESIDUE IN CHAIN A, CYS 112 TO ALA ENGINEERED RESIDUE IN CHAIN A, HIS 121 TO SER
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.21 Å3/Da / Density % sol: 44.3 % / Description: NONE
Source: SYNCHROTRON / Site: MAX II / Beamline: I911-5 / Wavelength: 0.9085
Detector
Type: MARRESEARCH / Detector: CCD / Date: Oct 19, 2007
Radiation
Monochromator: BENT SI (220) CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9085 Å / Relative weight: 1
Reflection
Resolution: 1.55→40 Å / Num. obs: 20574 / % possible obs: 99.4 % / Observed criterion σ(I): 0 / Redundancy: 8.3 % / Biso Wilson estimate: 14.3 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 17.6
Reflection shell
Resolution: 1.55→1.59 Å / Redundancy: 5.8 % / Rmerge(I) obs: 0.62 / Mean I/σ(I) obs: 3.3 / % possible all: 98.6
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
XDS
datareduction
XDS
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: MONOMERIC CU,ZN SOD1 Resolution: 1.55→40 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.961 / SU B: 3.018 / SU ML: 0.048 / Cross valid method: THROUGHOUT / ESU R: 0.102 / ESU R Free: 0.075 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. TLS ADDED WITH U VALUES. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.183
1055
5.1 %
RANDOM
Rwork
0.15551
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obs
0.15688
19519
99.35 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK