Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 12, 2013
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91841 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.571
1
1
K, H, -L
2
0.429
Reflection
Resolution: 4→40 Å / Num. obs: 12386 / % possible obs: 92.5 % / Redundancy: 1.9 % / Rmerge(I) obs: 0.154 / Χ2: 1.252 / Net I/av σ(I): 5.133 / Net I/σ(I): 5.3 / Num. measured all: 23764
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
4-4.14
1.9
0.406
1130
1.213
84.4
4.14-4.31
1.9
0.438
1215
1.279
91.8
4.31-4.5
1.9
0.332
1212
1.512
91
4.5-4.74
1.9
0.293
1274
1.403
94.5
4.74-5.04
1.9
0.226
1265
1.29
94.7
5.04-5.43
1.9
0.262
1279
1.312
94.3
5.43-5.97
1.9
0.288
1268
1.197
95.4
5.97-6.83
2
0.169
1250
1.185
93.8
6.83-8.59
1.9
0.066
1285
0.895
95.2
8.59-40
1.9
0.035
1208
1.255
90.4
-
Processing
Software
Name
Version
Classification
SCALEPACK
datascaling
REFMAC
5.8.0107
refinement
PDB_EXTRACT
3.15
dataextraction
PHASER
phasing
Refinement
Resolution: 4→36.95 Å / Cor.coef. Fo:Fc: 0.903 / Cor.coef. Fo:Fc free: 0.905 / SU B: 28.235 / SU ML: 0.383 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.166 / 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
0.2334
613
5 %
RANDOM
Rwork
0.2325
-
-
-
obs
0.2326
11755
92.64 %
-
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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