Type: Bruker DIP-6040 / Detector: CCD / Date: Feb 17, 2004
Radiation
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9 Å / Relative weight: 1
Reflection
Resolution: 1.5→24.8 Å / Num. obs: 45391 / % possible obs: 97.7 % / Observed criterion σ(I): 0 / Redundancy: 3.7 % / Biso Wilson estimate: 19.08 Å2 / Rmerge(I) obs: 0.088 / Net I/σ(I): 14.7
Reflection shell
Resolution: 1.5→1.58 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.298 / Mean I/σ(I) obs: 3.6 / % possible all: 98.5
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Processing
Software
Name
Version
Classification
MOLREP
phasing
REFMAC
5.2.0005
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.5→24.8 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.967 / SU B: 1.036 / SU ML: 0.04 / Cross valid method: THROUGHOUT / ESU R Free: 0.069 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18
2301
5.1 %
RANDOM
Rwork
0.157
-
-
-
obs
0.158
43087
97.2 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK