Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.976 Å / Relative weight: 1
Reflection
Resolution: 2.14→28 Å / Num. obs: 19876 / % possible obs: 99.5 % / Observed criterion σ(I): 0 / Redundancy: 4 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 17.8
Reflection shell
Resolution: 2.14→2.2 Å / Redundancy: 4 % / Rmerge(I) obs: 0.47 / Mean I/σ(I) obs: 2.9 / % possible all: 97
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0070
refinement
XDS
datareduction
XDS
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.14→28.48 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.919 / SU B: 13.848 / SU ML: 0.165 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.301 / ESU R Free: 0.223 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY. THE C-TERMINUS IS DISORDERED, BUT OXT IS USED TO MODEL LAST ORDERED ATOM PLEASE LINK TO 2W8J, 2W8U, 2W8T, 2W8V
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.249
1018
5.1 %
RANDOM
Rwork
0.192
-
-
-
obs
0.195
18859
99.6 %
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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: BABINET MODEL WITH MASK