Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 1.75→37 Å / Num. obs: 34043 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 10.9 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 7.5
Reflection shell
Resolution: 1.75→1.84 Å / Redundancy: 11 % / Rmerge(I) obs: 0.35 / Mean I/σ(I) obs: 2.1 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
AMoRE
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: MERCURY STRUCTURE Resolution: 1.75→40 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.948 / SU B: 1.628 / SU ML: 0.054 / Cross valid method: THROUGHOUT / ESU R: 0.088 / ESU R Free: 0.087 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 1-5 ARE DISORDERED. DISORDERED SIDE CHAIN WERE MODELED STEREOCHEMICALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.178
1725
5.1 %
RANDOM
Rwork
0.15
-
-
-
obs
0.151
32309
100 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK