Mass: 18.015 Da / Num. of mol.: 348 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.16 Å3/Da / Density % sol: 43.12 %
Crystal grow
Temperature: 289 K / Method: vapor diffusion, sitting drop Details: The drop was 200 nl 13.75 mg/ml protein mixed with 200 nl Qiagen Cryos Suite condition A4 (4.25 % isopropanol, 1.7 M Ammonium Sulfate, 15% glycerol). The crystallization reservoir contained ...Details: The drop was 200 nl 13.75 mg/ml protein mixed with 200 nl Qiagen Cryos Suite condition A4 (4.25 % isopropanol, 1.7 M Ammonium Sulfate, 15% glycerol). The crystallization reservoir contained only 1.5 M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Mar 9, 2013
Radiation
Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97872 Å / Relative weight: 1
Reflection
Redundancy: 11.1 % / Av σ(I) over netI: 35.66 / Number: 458154 / Rmerge(I) obs: 0.098 / Χ2: 0.92 / D res high: 1.9 Å / D res low: 40 Å / Num. obs: 41251 / % possible obs: 99.5
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
5.15
40
99.8
1
0.032
0.544
11.6
4.09
5.15
100
1
0.065
1.351
12.3
3.58
4.09
100
1
0.071
1.421
12.4
3.25
3.58
100
1
0.065
0.989
12.4
3.02
3.25
100
1
0.073
0.896
12.5
2.84
3.02
100
1
0.095
0.919
12.5
2.7
2.84
100
1
0.121
0.901
12.5
2.58
2.7
100
1
0.151
0.894
12.5
2.48
2.58
100
1
0.196
0.901
12.5
2.39
2.48
100
1
0.235
0.879
12.5
2.32
2.39
100
1
0.278
0.89
12.5
2.25
2.32
100
1
0.359
0.867
12.5
2.19
2.25
100
1
0.435
0.861
12.5
2.14
2.19
100
1
0.548
0.839
12.4
2.09
2.14
100
1
0.642
0.858
12.3
2.05
2.09
100
1
0.791
0.868
10.1
2.01
2.05
97.8
1
0.881
0.815
8.3
1.97
2.01
97.4
1
0.792
6.9
1.93
1.97
97.6
1
0.795
5.7
1.9
1.93
97.7
1
0.828
4.8
Reflection
Resolution: 2.1→40 Å / Num. obs: 30946 / % possible obs: 100 % / Redundancy: 12.2 % / Rmerge(I) obs: 0.116 / Χ2: 1.721 / Net I/σ(I): 8.2
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
2.1-2.14
12
0.773
1525
0.501
1
100
2.14-2.18
12.2
0.713
1518
0.509
1
100
2.18-2.22
12.4
0.634
1517
0.516
1
100
2.22-2.26
12.4
0.538
1548
0.55
1
100
2.26-2.31
12.5
0.458
1531
0.573
1
100
2.31-2.37
12.5
0.382
1521
0.605
1
100
2.37-2.42
12.5
0.336
1566
0.65
1
100
2.42-2.49
12.5
0.288
1517
0.696
1
100
2.49-2.56
12.5
0.25
1512
0.732
1
100
2.56-2.65
12.5
0.207
1556
0.827
1
100
2.65-2.74
12.6
0.179
1541
0.934
1
100
2.74-2.85
12.5
0.15
1532
1.112
1
100
2.85-2.98
12.5
0.133
1551
1.38
1
100
2.98-3.14
12.5
0.105
1557
1.618
1
100
3.14-3.33
12.4
0.096
1532
2.093
1
100
3.33-3.59
12.3
0.085
1541
2.752
1
100
3.59-3.95
12
0.082
1566
3.803
1
100
3.95-4.52
11.6
0.075
1564
4.372
1
100
4.52-5.7
11.7
0.072
1594
4.758
1
100
5.7-40
11.1
0.067
1657
5.887
1
100
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Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
refinement
PDB_EXTRACT
3.11
dataextraction
HKL-3000
datareduction
SHELXS
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.1→38.8 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.96 / WRfactor Rfree: 0.1731 / WRfactor Rwork: 0.1394 / Occupancy max: 1 / Occupancy min: 0.33 / FOM work R set: 0.9125 / SU B: 6.302 / SU ML: 0.088 / SU R Cruickshank DPI: 0.1711 / SU Rfree: 0.1437 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.171 / ESU R Free: 0.144 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1793
1552
5 %
RANDOM
Rwork
0.141
-
-
-
obs
0.1429
30862
99.98 %
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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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