Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 1.8→48.9 Å / Num. obs: 75009 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 3.69 % / Biso Wilson estimate: 21.5 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 8.53
Reflection shell
Resolution: 1.9→2 Å / Redundancy: 3.72 % / Rmerge(I) obs: 0.36 / Mean I/σ(I) obs: 2.16 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0096
refinement
XDS
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→40 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.95 / SU B: 5.105 / SU ML: 0.069 / Cross valid method: THROUGHOUT / ESU R: 0.114 / ESU R Free: 0.108 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18985
3759
5 %
RANDOM
Rwork
0.16294
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-
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obs
0.16426
70962
99.69 %
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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: BABINET MODEL WITH MASK