Mass: 18.015 Da / Num. of mol.: 681 / Source method: isolated from a natural source / Formula: H2O
-
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: 2.96 Å3/Da / Density % sol: 58.51 % / Mosaicity: 0 °
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 20% PEG 5000 MME, 0.1M Bis-Tris-Propane, 0.2M Na-malonate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: MAX II / Beamline: I911-3 / Wavelength: 1.281 Å
Detector
Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 25, 2012
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.281 Å / Relative weight: 1
Reflection
Resolution: 1.797→80.206 Å / Num. all: 89490 / Num. obs: 89490 / % possible obs: 99.7 % / Redundancy: 7.3 % / Rsym value: 0.052 / Net I/σ(I): 20.8
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) all
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rpim(I) all
Rrim(I) all
Rsym value
Net I/σ(I) obs
% possible all
1.8-1.89
7
0.518
0.444
1.7
89498
12718
0.193
0.518
0.444
3.9
98.4
1.89-2.01
7.3
0.308
0.263
2.9
89538
12283
0.113
0.308
0.263
6.6
100
2.01-2.15
7.3
0.18
0.153
4.9
84427
11529
0.066
0.18
0.153
10.5
100
2.15-2.32
7.4
0.118
0.1
7.6
79484
10794
0.043
0.118
0.1
15
100
2.32-2.54
7.4
0.083
0.07
10.8
73496
9933
0.031
0.083
0.07
20.1
100
2.54-2.84
7.4
0.065
0.054
13.6
66750
9000
0.024
0.065
0.054
25.6
100
2.84-3.28
7.4
0.05
0.042
16.4
59594
8025
0.018
0.05
0.042
34.5
100
3.28-4.02
7.4
0.041
0.035
19
50418
6808
0.015
0.041
0.035
46.7
100
4.02-5.68
7.3
0.035
0.029
22
39153
5341
0.013
0.035
0.029
51
100
5.68-29.63
6.9
0.031
0.024
23.1
21131
3059
0.011
0.031
0.024
48.4
99
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Phasing
Phasing
Method: molecular replacement
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Processing
Software
Name
Version
Classification
NB
SCALA
3.3.20
datascaling
PHASER
phasing
REFMAC
5.7.0029
refinement
PDB_EXTRACT
3.11
dataextraction
XSCALE
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.8→29.65 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.954 / WRfactor Rfree: 0.1926 / WRfactor Rwork: 0.1732 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.883 / SU B: 4.11 / SU ML: 0.067 / SU R Cruickshank DPI: 0.1071 / SU Rfree: 0.0996 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.107 / ESU R Free: 0.1 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES: WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1989
4481
5 %
RANDOM
Rwork
0.1788
-
-
-
obs
0.1799
89410
99.69 %
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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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