Type: MARRESEARCH / Detector: CCD / Date: Nov 6, 2005
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.3→55.99 Å / Num. obs: 101561 / % possible obs: 98 % / Observed criterion σ(I): 2.3 / Redundancy: 10.8 % / Biso Wilson estimate: 13.4 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 4.7
Reflection shell
Resolution: 1.3→1.37 Å / Redundancy: 8 % / Rmerge(I) obs: 0.31 / Mean I/σ(I) obs: 2.3 / % possible all: 98.2
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
MLPHARE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.3→83.62 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.97 / SU B: 1.727 / SU ML: 0.032 / Cross valid method: THROUGHOUT / ESU R: 0.044 / ESU R Free: 0.043 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.166
10116
10 %
RANDOM
Rwork
0.138
-
-
-
obs
0.14
91374
97.5 %
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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: BABINET MODEL WITH MASK