Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 16, 2013 / Details: K-B pair of biomorph mirrors
Radiation
Monochromator: double crystal monochromator and K-B pair of biomorph mirrors for vertical and horizontal focusing Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.0331 Å / Relative weight: 1
Reflection
Redundancy: 6.3 % / Number: 234550 / Rmerge(I) obs: 0.098 / Χ2: 1.02 / D res high: 2.6 Å / D res low: 50 Å / Num. obs: 37501 / % possible obs: 99.9
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
5.6
50
99.5
1
0.062
0.944
6
4.45
5.6
100
1
0.082
0.961
6.2
3.88
4.45
100
1
0.084
1.01
6.3
3.53
3.88
100
1
0.11
0.993
6.3
3.28
3.53
100
1
0.142
1.011
6.3
3.08
3.28
100
1
0.189
1.094
6.3
2.93
3.08
100
1
0.29
1.085
6.3
2.8
2.93
100
1
0.412
1.052
6.3
2.69
2.8
100
1
0.668
1.004
6.3
2.6
2.69
100
1
0.94
1.098
6.3
Reflection
Resolution: 2.6→50 Å / Num. obs: 37501 / % possible obs: 99.9 % / Rmerge(I) obs: 0.098
-
Phasing
Phasing
Method: molecular replacement
Phasing MR
Rfactor: 36.04 / Model details: Phaser MODE: MR_AUTO
Highest resolution
Lowest resolution
Rotation
2.6 Å
48.67 Å
Translation
2.6 Å
48.67 Å
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
PHASER
2.1.4
phasing
PHENIX
1.8.2_1309
refinement
PDB_EXTRACT
3.11
dataextraction
Blu-Ice
datacollection
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.6023→48.672 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.39 / σ(F): 1.34 / Phase error: 28.34 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2621
1873
5 %
Rwork
0.2156
-
-
obs
0.218
37471
99.94 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL