Type: MARRESEARCH / Detector: CCD / Date: Mar 3, 2007
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91 Å / Relative weight: 1
Reflection
Resolution: 2.9→20 Å / Num. obs: 10330 / % possible obs: 98.9 % / Observed criterion σ(I): 2 / Redundancy: 6.43 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 18.66
Reflection shell
Resolution: 2.9→3.07 Å / Redundancy: 6.09 % / Rmerge(I) obs: 0.38 / Mean I/σ(I) obs: 5.45 / % possible all: 96.6
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0054
refinement
XDS
datareduction
SCALA
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.9→60.08 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.921 / SU B: 25.93 / SU ML: 0.205 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.37 / ESU R Free: 0.269 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES ARE RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.227
216
4.6 %
RANDOM
Rwork
0.187
-
-
-
obs
0.189
4510
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: MASK