Source: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.5 Å
Detector
Type: APEX II CCD / Detector: CCD / Date: Nov 10, 2014
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5 Å / Relative weight: 1
Reflection
Resolution: 1.83→44.23 Å / Num. obs: 12065 / % possible obs: 100 % / Redundancy: 5.15 % / Rmerge(I) obs: 0.064 / Rsym value: 0.064 / Net I/σ(I): 16.98
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. possible
Num. unique obs
Net I/σ(I) obs
% possible all
1.83-1.87
3.61
0.202
2.29
579
578
2.09
99.8
1.87-1.91
3.74
0.198
666
665
2.24
99.8
1.91-1.95
3.83
0.17
651
651
2.59
100
1.95-2
3.9
0.14
722
721
3.45
99.9
2-2.05
4.08
0.129
658
658
3.97
100
2.05-2.1
4.11
0.108
608
607
4.96
99.8
2.1-2.16
4.32
0.101
640
640
5.88
100
2.16-2.23
4.36
0.09
673
673
6.96
100
2.23-2.31
4.68
0.086
669
669
7.85
100
2.31-2.4
4.76
0.083
654
654
8.5
100
2.4-2.5
5.01
0.072
616
616
9.93
100
2.5-2.62
5.24
0.069
629
629
11.25
100
2.62-2.76
5.51
0.06
605
605
14.19
100
2.76-2.95
5.84
0.055
643
643
17.48
100
2.95-3.19
6.42
0.053
621
621
23.24
100
3.19-3.53
7.25
0.064
607
607
33.35
100
3.53-4.07
7.35
0.052
610
610
51.53
100
4.07-5.22
7.36
0.052
613
613
59.72
100
5.22-44.23
7.02
0.065
606
605
61.7
99.8
-
Phasing
Phasing
Method: molecular replacement
Phasing MR
Model details: Phaser MODE: MR_AUTO
Highest resolution
Lowest resolution
Rotation
3.5 Å
39.79 Å
Translation
3.5 Å
39.79 Å
-
Processing
Software
Name
Version
Classification
PROTEUM PLUS
datareduction
PROTEUM PLUS
datascaling
PHASER
2.5.6
phasing
REFMAC
5.8.0073
refinement
PDB_EXTRACT
3.15
dataextraction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.83→39.79 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.934 / WRfactor Rfree: 0.1734 / WRfactor Rwork: 0.141 / FOM work R set: 0.8542 / SU B: 5.319 / SU ML: 0.086 / SU R Cruickshank DPI: 0.1241 / SU Rfree: 0.1241 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.124 / ESU R Free: 0.124 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2061
601
5 %
RANDOM
Rwork
0.1572
11421
-
-
obs
0.1598
11421
99.97 %
-
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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