Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97 Å / Relative weight: 1
Reflection
Resolution: 2→37 Å / Num. obs: 67041 / % possible obs: 96 % / Redundancy: 4.8 % / Biso Wilson estimate: 24.3 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 11.1
Reflection shell
Resolution: 2→2.1 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.47 / Mean I/σ(I) obs: 2.2 / % possible all: 85
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0116
refinement
MOSFLM
datareduction
SCALA
datascaling
SOLVE
PHASERPIRATE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2→35.97 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.937 / SU B: 7.326 / SU ML: 0.104 / Cross valid method: THROUGHOUT / ESU R: 0.166 / ESU R Free: 0.155 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21907
3387
5.1 %
RANDOM
Rwork
0.17177
-
-
-
obs
0.17416
63537
95.2 %
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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