Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 1.7→21 Å / Num. obs: 40067 / % possible obs: 84 % / Observed criterion σ(I): 0 / Redundancy: 6.1 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 5.6
Reflection shell
Resolution: 1.7→1.8 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.38 / Mean I/σ(I) obs: 1.8 / % possible all: 40
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0007
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.7→72.55 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.938 / SU B: 3.934 / SU ML: 0.06 / Cross valid method: THROUGHOUT / ESU R: 0.217 / ESU R Free: 0.112 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE OH OF TYR 134 IS SET AT ZERO OCCUPANCY BECAUSE WE ARE UNSURE WHETHER IT IS A CHEMICAL LINK WITH THE LIGAND.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.198
2045
5.1 %
RANDOM
Rwork
0.15
-
-
-
obs
0.152
37930
84 %
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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