Mass: 18.015 Da / Num. of mol.: 62 / 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: 3.17 Å3/Da / Density % sol: 61.2 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 5.6 Details: 0.1M MES, 0.2M MgAcetate, 15% PEG 8000. Crystals soaked with 36mM inhibitor solution for 80min, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SEALED TUBE / Type: Nova high-flux-micro-focus sealed tube / Wavelength: 1.54056 Å
Detector
Detector: CCD / Date: Jan 23, 2014
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54056 Å / Relative weight: 1
Reflection
Resolution: 2.8→79.804 Å / Num. all: 22154 / Num. obs: 22154 / % possible obs: 99.8 % / Redundancy: 8.7 % / Rsym value: 0.237 / Net I/σ(I): 8.1
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
2.8-2.95
8.7
0.71
1.1
27997
3232
0.71
100
2.95-3.13
8.8
0.427
1.7
26956
3059
0.427
100
3.13-3.35
8.8
0.313
2.4
25080
2856
0.313
100
3.35-3.61
8.8
0.25
3
23575
2669
0.25
100
3.61-3.96
8.8
0.194
3.8
21840
2471
0.194
100
3.96-4.43
8.8
0.161
4.6
19498
2205
0.161
100
4.43-5.11
8.8
0.138
5.1
17549
1988
0.138
100
5.11-6.26
8.8
0.151
4.8
14703
1676
0.151
100
6.26-8.85
8.6
0.121
5.8
11235
1305
0.121
100
8.85-25.107
7
0.12
5.4
4873
693
0.12
94.8
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Phasing
Phasing
Method: molecular replacement
Phasing MR
Model details: Phaser MODE: MR_AUTO
Highest resolution
Lowest resolution
Rotation
2.8 Å
25.11 Å
Translation
2.8 Å
25.11 Å
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Processing
Software
Name
Version
Classification
NB
SCALA
3.3.20
datascaling
PHASER
2.3.0
phasing
REFMAC
5.8.0049
refinement
PDB_EXTRACT
3.14
dataextraction
CrysalisPro
datacollection
CrysalisPro
datareduction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→25.11 Å / Cor.coef. Fo:Fc: 0.861 / Cor.coef. Fo:Fc free: 0.834 / WRfactor Rfree: 0.2471 / WRfactor Rwork: 0.2152 / FOM work R set: 0.8384 / SU B: 12.243 / SU ML: 0.249 / SU R Cruickshank DPI: 0.2165 / SU Rfree: 0.0767 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.216 / ESU R Free: 0.077 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2673
1130
5.1 %
RANDOM
Rwork
0.2314
20998
-
-
obs
0.2333
22128
99.92 %
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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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