Type: MARRESEARCH / Detector: CCD / Date: Oct 22, 2010
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9173 Å / Relative weight: 1
Reflection
Resolution: 2.18→51.22 Å / Num. obs: 86835 / % possible obs: 96.1 % / Observed criterion σ(I): 3.8 / Redundancy: 2.9 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 11.5
Reflection shell
Resolution: 2.18→2.3 Å / Redundancy: 2.9 % / Rmerge(I) obs: 0.29 / Mean I/σ(I) obs: 3.8 / % possible all: 97.3
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: APO STRUCTURE Resolution: 2.18→105.57 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.919 / SU B: 5.086 / SU ML: 0.13 / Cross valid method: THROUGHOUT / ESU R: 0.221 / ESU R Free: 0.187 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED REGIONS WERE MODELED STEREOCHEMICALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22396
4173
5 %
RANDOM
Rwork
0.17679
-
-
-
obs
0.17918
79013
95.8 %
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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