Mass: 18.015 Da / Num. of mol.: 239 / 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: 3.06 Å3/Da / Density % sol: 59.76 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 9 Details: PROTEIN SOLUTION (20 MG/ML PROTEIN, 0.020 M TRIS-HCL, pH 9.0), MIXED IN A 1:1 RATIO WITH THE WELL SOLUTION (2.8 M AMMONIUM SULPHATE, 0.050 M TRIS-HCL, pH 9.0), cryo-protected with 20% ...Details: PROTEIN SOLUTION (20 MG/ML PROTEIN, 0.020 M TRIS-HCL, pH 9.0), MIXED IN A 1:1 RATIO WITH THE WELL SOLUTION (2.8 M AMMONIUM SULPHATE, 0.050 M TRIS-HCL, pH 9.0), cryo-protected with 20% SUCROSE, vapor diffusion, hanging drop, temperature 293K, VAPOR DIFFUSION, HANGING DROP
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Wavelength: 1.5418
Detector
Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Mar 15, 2005
Radiation
Monochromator: MULTI-LAYER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.54→29.59 Å / Num. all: 26942 / Num. obs: 26942 / % possible obs: 85.4 % / Observed criterion σ(F): 0 / Redundancy: 2.89 % / Biso Wilson estimate: 15 Å2 / Limit h max: 50 / Limit h min: 0 / Limit k max: 49 / Limit k min: 0 / Limit l max: 28 / Limit l min: 0 / Observed criterion F max: 514736.13 / Observed criterion F min: 0.54 / Rmerge(I) obs: 0.048 / Χ2: 0.99 / Net I/σ(I): 16 / Scaling rejects: 589
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Χ2
% possible all
1.54-1.59
1.08
0.144
2.6
649
603
0.64
19.4
1.59-1.65
1.3
0.165
3.3
2211
1700
0.92
54.1
1.65-1.73
1.67
0.152
4.2
4315
2575
0.85
82
1.73-1.82
2.63
0.139
6
8068
3044
0.92
97.5
1.82-1.94
3.21
0.107
8.6
10150
3148
0.97
99.8
1.94-2.08
3.25
0.078
11.6
10269
3141
0.96
100
2.08-2.29
3.3
0.058
16.4
10475
3155
0.98
100
2.29-2.63
3.34
0.049
19.6
10592
3156
0.96
100
2.63-3.31
3.38
0.042
23.5
10755
3170
0.96
100
3.31-29.59
3.32
0.037
31.4
10996
3250
1.17
99.7
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Processing
Software
Name
Version
Classification
NB
d*TREK
9.1SSI
dataprocessing
CNS
1.1
refinement
PDB_EXTRACT
2
dataextraction
d*TREK
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.8→29.59 Å / Rfactor Rfree error: 0.007 / Occupancy max: 1 / Occupancy min: 1 / Cross valid method: THROUGHOUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2
942
4.8 %
random
Rwork
0.166
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-
-
all
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19691
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-
obs
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19642
99.8 %
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Solvent computation
Solvent model: CNS bulk solvent model used / Bsol: 58.4444 Å2 / ksol: 0.438614 e/Å3
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