Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 2.25→64.42 Å / Num. obs: 13209 / % possible obs: 99.2 % / Observed criterion σ(I): 2 / Redundancy: 4.6 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 25.9
Reflection shell
Resolution: 2.25→2.32 Å / Redundancy: 4.4 % / Rmerge(I) obs: 0.12 / Mean I/σ(I) obs: 15.1 / % possible all: 99.3
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
DENZO
datareduction
SCALEPACK
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: MAD STRUCTURE - UNPUBLISHED Resolution: 2.25→64.42 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.888 / SU B: 17.113 / SU ML: 0.196 / Cross valid method: THROUGHOUT / ESU R: 0.394 / ESU R Free: 0.261 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26413
650
4.9 %
RANDOM
Rwork
0.20289
-
-
-
obs
0.20604
12534
99.11 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK