Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54 Å / Relative weight: 1
Reflection
Resolution: 2.15→60.99 Å / Num. obs: 8461 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 10.7 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 24
Reflection shell
Resolution: 2.15→2.27 Å / Redundancy: 20.3 % / Rmerge(I) obs: 0.62 / Mean I/σ(I) obs: 5.6 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0088
refinement
MOSFLM
datareduction
SCALEPACK
datascaling
SHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.15→56.5 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.945 / SU B: 4.026 / SU ML: 0.107 / Cross valid method: THROUGHOUT / ESU R: 0.159 / ESU R Free: 0.149 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. B VALUES REFINED INDIVIDUALLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25425
393
4.7 %
RANDOM
Rwork
0.22868
-
-
-
obs
0.22986
8050
99.51 %
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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