Mass: 18.015 Da / Num. of mol.: 1056 / 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: 3.5 Å3/Da / Density % sol: 64.7 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop Details: Protein Solution (18 mg/ml protein, 0.050 M sodium chloride, 0.010 M TRIS pH 8.0) mixed in a 1:1 ratio with the Well Solution (0.9 M K2HPO4, 0.5 M NaH2PO4) crystals soaked for 22 hours in ...Details: Protein Solution (18 mg/ml protein, 0.050 M sodium chloride, 0.010 M TRIS pH 8.0) mixed in a 1:1 ratio with the Well Solution (0.9 M K2HPO4, 0.5 M NaH2PO4) crystals soaked for 22 hours in solution of 0.6 M K2HPO4, 0.33 M NaH2PO4, ~0.005 M FAD, ~0.003 M L-tryptophan, 0.030 M NaCl, Cryoprotected with: well solution supplemented with up to 30% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 18, 2006 / Details: Adjustable focusing mirrors in K-B geometry
Radiation
Monochromator: Si(111) Double Crystal Monochromater / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97931 Å / Relative weight: 1
Reflection
Resolution: 2.15→49.576 Å / Num. obs: 92078 / % possible obs: 98.8 % / Redundancy: 20.4 % / Rmerge(I) obs: 0.102 / Χ2: 1.013 / Net I/σ(I): 24.905
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. unique all
Χ2
% possible all
2.15-2.2
9.4
0.534
3.628
5634
1.008
90.9
2.2-2.26
11.6
0.529
5897
0.982
95.4
2.26-2.32
14.2
0.506
6099
0.99
98.5
2.32-2.38
17.2
0.481
6229
0.979
99.7
2.38-2.46
20.4
0.444
6125
0.964
99.6
2.46-2.55
22.5
0.395
6197
0.973
99.7
2.55-2.65
23.3
0.318
6183
0.978
99.8
2.65-2.77
23.4
0.238
6179
0.981
99.8
2.77-2.92
23.4
0.179
6182
0.976
99.9
2.92-3.1
23.4
0.137
6216
0.981
99.8
3.1-3.34
23.4
0.099
6194
1.132
99.9
3.34-3.68
23.4
0.077
6215
1.146
99.9
3.68-4.21
23.4
0.058
6202
1.049
99.9
4.21-5.3
23.2
0.049
6234
0.966
99.9
5.3-49.58
22.9
0.05
6292
1.046
99.8
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Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
5.2.0005
refinement
PDB_EXTRACT
2
dataextraction
HKL-2000
datareduction
Refinement
Method to determine structure: 2O9Z Starting model: apo form of same protein in same lattice Resolution: 2.15→19.952 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.954 / WRfactor Rfree: 0.178 / WRfactor Rwork: 0.139 / SU B: 7.782 / SU ML: 0.105 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.148 / ESU R Free: 0.141 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.194
4630
5.037 %
RANDOM
Rwork
0.152
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-
-
obs
0.154
91914
98.846 %
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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 BULK SOLVENT
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