Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Jan 15, 2003 / Details: COSMIC MIRRORS CMF12-38CU6
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.9→20 Å / Num. obs: 13086 / % possible obs: 99.2 % / Redundancy: 14.8 % / Biso Wilson estimate: 25 Å2 / Rmerge(I) obs: 0.104 / Net I/σ(I): 19
Reflection shell
Resolution: 1.9→2 Å / Redundancy: 13.2 % / Rmerge(I) obs: 0.44 / Mean I/σ(I) obs: 5.8 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
DENZO
datareduction
SCALEPACK
datascaling
SHELXD
phasing
SHELXE
phasing
REFMAC
5.1.24
refinement
Refinement
Method to determine structure: OTHER / Resolution: 1.9→19.76 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.951 / SU B: 1.982 / SU ML: 0.058 / Cross valid method: THROUGHOUT / ESU R: 0.117 / ESU R Free: 0.119 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.193
651
5 %
RANDOM
Rwork
0.153
-
-
-
obs
0.155
13208
100 %
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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 PLUS MASK