Type: MARRESEARCH / Detector: CCD / Date: Dec 7, 2005
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 2.06→20 Å / Num. obs: 19148 / % possible obs: 97.8 % / Observed criterion σ(I): 4.7 / Redundancy: 11.5 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 14.3
Reflection shell
Resolution: 2.06→2.19 Å / Redundancy: 10.9 % / Rmerge(I) obs: 0.27 / Mean I/σ(I) obs: 4.7 / % possible all: 91.3
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
XSCALE
datascaling
RESOLVE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.5→20 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.942 / SU B: 1.364 / SU ML: 0.052 / Cross valid method: THROUGHOUT / ESU R: 0.075 / ESU R Free: 0.074 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. AMINO ACIDS AT THE N- AND C-TERMINUS WERE DISORDERED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24217
1322
5.1 %
RANDOM
Rwork
0.22235
-
-
-
obs
0.22332
24815
99.32 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK