Mass: 18.015 Da / Num. of mol.: 454 / 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: 2.14 Å3/Da / Density % sol: 42.5 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 0.1 M Na-cacodylate, 0.2 M Na-acetate, 25% (w/v) PEG 4000, soaking with 1 mM ADIC for 60 minutes, pH 6.5, vapor diffusion, hanging drop, temperature 298K
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.542 Å
Detector
Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Aug 11, 2010
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.542 Å / Relative weight: 1
Reflection
Resolution: 1.9→49.653 Å / Num. obs: 31346 / % possible obs: 97.7 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 20.851 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 18.7
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Highest resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.9-2
0.219
4.92
19860
8329
98.2
2-2.1
0.118
8.49
16529
6808
98
2.1-2.2
0.079
11.89
13875
5629
97.8
2.2-2.3
0.062
14.72
11483
4622
97.4
2.3-2.4
0.054
16.6
9922
3942
97.4
2.4-2.5
0.05
17.9
8275
3294
97.3
2.5-3
0.036
22
27309
10741
97.5
3-4
0.025
31.66
21904
8570
98
4-5
0.022
37.55
7876
3053
98.2
5-6
0.023
32.78
3526
1356
98.3
6-7
0.022
31.17
1784
685
97.6
7-8
0.02
35.98
1025
388
98.5
8-10
0.019
38.88
990
374
96.9
10-12
0.019
40.96
437
166
97.1
12-15
0.018
37.12
294
112
97.4
15
0.017
23.93
142
71
58.2
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Phasing
Phasing
Method: molecular replacement
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Processing
Software
Name
Version
Classification
NB
XSCALE
datascaling
PHASER
phasing
REFMAC
5.5.0102
refinement
PDB_EXTRACT
3.1
dataextraction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→20 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.949 / Occupancy max: 1 / Occupancy min: 0.2 / SU B: 5.466 / SU ML: 0.075 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.138 / ESU R Free: 0.131 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1918
1586
5.1 %
RANDOM
Rwork
0.1426
-
-
-
obs
0.1451
31334
99.69 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
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