Mass: 18.015 Da / Num. of mol.: 148 / 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: 2.39 Å3/Da / Density % sol: 48.48 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5.4 Details: Protein crystallized from 2.5 mM Ammonium Sulfate and 0.1M sodium Citrate, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.5412 Å
Detector
Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5412 Å / Relative weight: 1
Reflection
Resolution: 1.64→50 Å / Num. obs: 13828 / % possible obs: 98 % / Redundancy: 3.3 % / Rmerge(I) obs: 0.049 / Χ2: 1.343 / Net I/σ(I): 49.9
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.64-1.67
3.4
0.112
676
1.992
1
98.1
1.67-1.7
3.5
0.101
679
1.919
1
98.3
1.7-1.73
3.5
0.087
672
1.807
1
98.4
1.73-1.77
3.5
0.086
655
1.734
1
97.9
1.77-1.81
3.5
0.083
694
1.833
1
97.5
1.81-1.85
3.4
0.076
680
1.652
1
97.3
1.85-1.89
3.4
0.071
669
1.637
1
97
1.89-1.94
3.3
0.064
667
1.619
1
97.4
1.94-2
3.3
0.06
667
1.405
1
98.2
2-2.07
3.3
0.056
700
1.41
1
97.8
2.07-2.14
3.2
0.053
683
1.225
1
98.6
2.14-2.23
3.2
0.051
680
1.223
1
98.1
2.23-2.33
3.2
0.048
691
1.129
1
97.6
2.33-2.45
3.2
0.051
708
1.14
1
99.4
2.45-2.6
3.2
0.051
685
1.064
1
98.7
2.6-2.8
3.3
0.049
696
0.957
1
98.4
2.8-3.09
3.3
0.049
716
0.9
1
98.5
3.09-3.53
3.3
0.046
713
0.774
1
98.3
3.53-4.45
3.4
0.045
718
0.706
1
98.6
4.45-50
3.3
0.048
779
0.737
1
96.5
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Processing
Software
Name
Version
Classification
NB
d*TREK
datascaling
SCALEPACK
datascaling
PHENIX
1.7.3_928
refinement
PDB_EXTRACT
3.11
dataextraction
d*TREK
datareduction
Refinement
Method to determine structure: FOURIER SYNTHESIS / Resolution: 1.64→24.545 Å / Occupancy max: 1 / Occupancy min: 0 / FOM work R set: 0.8827 / SU ML: 0.23 / σ(F): 1.34 / Phase error: 17.73 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2019
1379
10 %
Rwork
0.1801
-
-
obs
0.1823
13789
97.95 %
Solvent computation
Shrinkage radii: 0.86 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 34.958 Å2 / ksol: 0.381 e/Å3
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