Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92 Å / Relative weight: 1
Reflection
Resolution: 1.39→47.5 Å / Num. obs: 101665 / % possible obs: 99.5 % / Observed criterion σ(I): 2 / Redundancy: 7.4 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 22.8
Reflection shell
Resolution: 1.39→1.41 Å / Redundancy: 6.7 % / Rmerge(I) obs: 0.45 / Mean I/σ(I) obs: 5.8 / % possible all: 99.4
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
XDS
datareduction
Aimless
datascaling
BALBES
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: NONE Resolution: 1.39→58.65 Å / Cor.coef. Fo:Fc: 0.981 / Cor.coef. Fo:Fc free: 0.977 / SU B: 1.183 / SU ML: 0.022 / Cross valid method: THROUGHOUT / ESU R: 0.045 / ESU R Free: 0.041 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.13008
4989
4.9 %
RANDOM
Rwork
0.10817
-
-
-
obs
0.10925
96598
99.41 %
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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