Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92819 Å / Relative weight: 1
Reflection
Resolution: 1.7→55.2 Å / Num. obs: 32830 / % possible obs: 96.2 % / Observed criterion σ(I): -4 / Redundancy: 6.2 % / Rmerge(I) obs: 0.14 / Net I/σ(I): 8.6
Reflection shell
Resolution: 1.7→1.79 Å / Redundancy: 6 % / Rmerge(I) obs: 0.84 / Mean I/σ(I) obs: 2 / % possible all: 96.5
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0107
refinement
MOSFLM
datareduction
SCALA
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.7→55.23 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.934 / SU B: 7.044 / SU ML: 0.1 / Cross valid method: THROUGHOUT / ESU R: 0.295 / ESU R Free: 0.125 / 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
0.2254
1676
5.1 %
RANDOM
Rwork
0.17164
-
-
-
obs
0.17447
30992
95.53 %
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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