Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Nov 1, 2010
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9 Å / Relative weight: 1
Reflection
Redundancy: 5.7 % / Av σ(I) over netI: 11.09 / Number: 36476 / Rmerge(I) obs: 0.122 / Χ2: 1.18 / D res high: 2.35 Å / D res low: 50 Å / Num. obs: 6381 / % possible obs: 95.6
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
6.37
50
98.2
1
0.044
1.363
6.7
5.06
6.37
99.2
1
0.068
1.508
7.3
4.42
5.06
99.1
1
0.069
1.749
7.2
4.02
4.42
100
1
0.072
1.452
7.3
3.73
4.02
80.7
1
0.096
1.655
5.6
3.51
3.73
54.1
1
0.145
5.005
4.9
3.33
3.51
98.1
1
0.105
1.201
5.8
3.19
3.33
98.8
1
0.121
1.197
6.2
3.07
3.19
99.1
1
0.15
1.017
6.2
2.96
3.07
98.8
1
0.179
0.892
5.8
2.87
2.96
99.1
1
0.19
0.844
5.7
2.79
2.87
100
1
0.209
0.797
5.6
2.71
2.79
98.8
1
0.255
0.825
5.3
2.65
2.71
99.3
1
0.302
0.754
5.2
2.59
2.65
98.2
1
0.348
0.657
5.1
2.53
2.59
98.8
1
0.35
0.693
5.1
2.48
2.53
98.8
1
0.38
0.728
4.8
2.43
2.48
99
1
0.43
0.715
4.8
2.39
2.43
98.4
1
0.449
0.732
4.5
2.35
2.39
97.9
1
0.406
0.753
4.3
Reflection
Resolution: 2.35→50 Å / Num. obs: 6381 / % possible obs: 95.6 % / Redundancy: 5.7 % / Rmerge(I) obs: 0.122 / Χ2: 1.185 / Net I/σ(I): 7.4
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
2.35-2.39
4.3
0.406
322
0.753
1
97.9
2.39-2.43
4.5
0.449
302
0.732
1
98.4
2.43-2.48
4.8
0.43
310
0.715
1
99
2.48-2.53
4.8
0.38
336
0.728
1
98.8
2.53-2.59
5.1
0.35
317
0.693
1
98.8
2.59-2.65
5.1
0.348
328
0.657
1
98.2
2.65-2.71
5.2
0.302
305
0.754
1
99.3
2.71-2.79
5.3
0.255
329
0.825
1
98.8
2.79-2.87
5.6
0.209
331
0.797
1
100
2.87-2.96
5.7
0.19
319
0.844
1
99.1
2.96-3.07
5.8
0.179
331
0.892
1
98.8
3.07-3.19
6.2
0.15
325
1.017
1
99.1
3.19-3.33
6.2
0.121
331
1.197
1
98.8
3.33-3.51
5.8
0.105
311
1.201
1
98.1
3.51-3.73
4.9
0.145
191
5.005
1
54.1
3.73-4.02
5.6
0.096
263
1.655
1
80.7
4.02-4.42
7.3
0.072
347
1.452
1
100
4.42-5.06
7.2
0.069
345
1.749
1
99.1
5.06-6.37
7.3
0.068
351
1.508
1
99.2
6.37-50
6.7
0.044
387
1.363
1
98.2
-
Phasing
Phasing
Method: molecular replacement
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
PHASER
phasing
REFMAC
refinement
PDB_EXTRACT
3.11
dataextraction
HKL-2000
datacollection
PHENIX
1.7.2_869
refinement
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.501→27.461 Å / Occupancy max: 1 / Occupancy min: 0.4 / SU ML: 0.8 / σ(F): 1.52 / Phase error: 27.01 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.282
237
4.65 %
Rwork
0.2449
-
-
obs
0.2467
5093
91.21 %
Solvent computation
Shrinkage radii: 0.6 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 66.594 Å2 / ksol: 0.358 e/Å3
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