Type: MARRESEARCH / Detector: CCD / Date: Oct 28, 2002
Radiation
Monochromator: The optics consist in a vertical collimating mirror, a double-crystal Si(111) monochromator followed by a toroidal bendable focussing mirror. Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.35→16.41 Å / Num. all: 29352 / Num. obs: 18240 / % possible obs: 99.7 %
Reflection shell
Resolution: 1.35→1.385 Å / % possible all: 100
-
Processing
Software
Name
Version
Classification
NB
MOSFLM
datareduction
SCALA
datascaling
REFMAC
5.4.0067
refinement
PDB_EXTRACT
3.006
dataextraction
MAR345dtb
datacollection
Refinement
Resolution: 1.35→16.41 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.958 / Occupancy max: 1 / Occupancy min: 0 / SU B: 1.617 / SU ML: 0.033 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.058 / ESU R Free: 0.057 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.171
935
5.1 %
RANDOM
Rwork
0.124
-
-
-
all
0.126
18240
-
-
obs
0.126
18240
99.7 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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