Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.3→31.05 Å / Num. obs: 239044 / % possible obs: 98.8 % / Observed criterion σ(I): 0 / Redundancy: 5.6 % / Biso Wilson estimate: 9.96 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 15.9
Reflection shell
Resolution: 1.3→1.37 Å / Redundancy: 5.5 % / Rmerge(I) obs: 0.4 / Mean I/σ(I) obs: 4.6 / % possible all: 98.6
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.3→31.05 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.97 / SU B: 1.175 / SU ML: 0.023 / Cross valid method: THROUGHOUT / ESU R: 0.041 / ESU R Free: 0.039 / 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
0.14784
12059
5 %
RANDOM
Rwork
0.12125
-
-
-
obs
0.12259
226950
98.71 %
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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