Type: MAR CCD 130 mm / Detector: CCD / Date: Jul 15, 2010
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97872 Å / Relative weight: 1
Reflection
Resolution: 2.32→50 Å / Num. obs: 46252 / % possible obs: 97.5 % / Redundancy: 5.7 % / Rmerge(I) obs: 0.109 / Χ2: 1.023 / Net I/av σ(I): 15.128 / Net I/σ(I): 6.4 / Num. measured all: 265885
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
2.32-2.4
4.3
0.416
3882
0.742
82.8
2.4-2.5
4.9
0.379
4413
0.734
94.6
2.5-2.61
5.6
0.336
4600
0.752
98.3
2.61-2.75
6
0.288
4658
0.767
99.6
2.75-2.92
6.1
0.214
4702
0.784
99.8
2.92-3.15
6.1
0.153
4702
0.823
99.9
3.15-3.47
6.2
0.107
4726
0.928
100
3.47-3.97
6.2
0.077
4757
1.124
100
3.97-5
6.1
0.073
4807
1.871
99.8
5-50
5.8
0.054
5005
1.428
99.7
-
Processing
Software
Name
Version
Classification
SCALEPACK
datascaling
REFMAC
5.7.0029
refinement
PDB_EXTRACT
3.15
dataextraction
DENZO
datareduction
PHASER
phasing
Refinement
Resolution: 2.32→25 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.902 / SU B: 8.211 / SU ML: 0.194 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.424 / ESU R Free: 0.26 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2461
2340
5.1 %
RANDOM
Rwork
0.1869
-
-
-
obs
0.19
43848
97.25 %
-
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
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