Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.96 Å / Relative weight: 1
Reflection
Resolution: 2.3→47.31 Å / Num. obs: 25159 / % possible obs: 86.5 % / Observed criterion σ(I): 2 / Redundancy: 3.7 % / Rmerge(I) obs: 0.13 / Net I/σ(I): 6.9
Reflection shell
Resolution: 2.3→2.36 Å / Redundancy: 4.2 % / Rmerge(I) obs: 0.88 / Mean I/σ(I) obs: 1.7 / % possible all: 72.3
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.3→50 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.892 / SU B: 10.339 / SU ML: 0.248 / Cross valid method: THROUGHOUT / ESU R: 1.108 / ESU R Free: 0.337 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27699
1199
5 %
RANDOM
Rwork
0.21275
-
-
-
obs
0.21602
22611
81.67 %
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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