Type: MARRESEARCH / Detector: CCD / Date: May 14, 2004
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.8856 Å / Relative weight: 1
Reflection
Resolution: 2.3→50 Å / Num. obs: 30652 / % possible obs: 98 % / Observed criterion σ(I): 0 / Redundancy: 11.3 % / Biso Wilson estimate: 42.77 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 25.7
Reflection shell
Resolution: 2.3→2.36 Å / Redundancy: 8.9 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 4.5 / % possible all: 82.8
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELXD
phasing
Refinement
Method to determine structure: MAD / Resolution: 2.3→47.04 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.943 / SU B: 12.266 / SU ML: 0.153 / Cross valid method: THROUGHOUT / ESU R: 0.228 / ESU R Free: 0.183 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. GLOBAL B-FACTORS, CONTAINING RESIDUAL AND TLS COMPONENT HAVE BEEN DEPOSITED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22
1234
4 %
RANDOM
Rwork
0.192
-
-
-
obs
0.193
29418
97.8 %
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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