Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97949 Å / Relative weight: 1
Reflection
Resolution: 1.71→39.09 Å / Num. obs: 31258 / % possible obs: 99.1 % / Observed criterion σ(I): 1 / Redundancy: 4.4 % / Biso Wilson estimate: 21.57 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 12.1
Reflection shell
Resolution: 1.71→1.76 Å / Redundancy: 4.5 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 2.1 / % possible all: 97
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
Aimless
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.71→36.09 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.959 / SU B: 4.427 / SU ML: 0.076 / Cross valid method: THROUGHOUT / ESU R: 0.099 / ESU R Free: 0.101 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED. DELETION RESIDUES 515-526
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19858
1532
4.9 %
RANDOM
Rwork
0.15909
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-
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obs
0.16101
29673
99 %
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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