Monochromator: DOUBLE CRYSTAL SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 1.4→34.65 Å / Num. obs: 48199 / % possible obs: 99.8 % / Redundancy: 4.8 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 19.3
Reflection shell
Resolution: 1.4→1.48 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.15 / Mean I/σ(I) obs: 8 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER / Resolution: 1.4→48.97 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.946 / SU B: 0.802 / SU ML: 0.034 / Cross valid method: THROUGHOUT / ESU R: 0.061 / ESU R Free: 0.063 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.179
2384
5 %
RANDOM
Rwork
0.151
-
-
-
obs
0.152
45684
99.7 %
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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