Mass: 18.015 Da / Num. of mol.: 154 / 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: 2.42 Å3/Da / Density % sol: 49.11 %
Crystal grow
Temperature: 298 K / Method: hanging drop Details: 6% PMME2K, 0.2 M (NH4)2SO4, pH 100 mM HEPES, pH 7.25, hanging drop, temperature 298K PH range: 100 mM HEPES, pH 7.25
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: NSLS / Beamline: X4A
Detector
Detector: CCD / Date: Oct 1, 2000
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Relative weight: 1
Reflection
Resolution: 2.4→30 Å / Num. obs: 13060 / % possible obs: 99.4 % / Rmerge(I) obs: 0.054 / Χ2: 1.242 / Net I/σ(I): 25.4
Reflection shell
Resolution (Å)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
2.4-2.44
0.239
628
0.913
100
2.44-2.49
0.214
671
0.919
100
2.49-2.53
0.193
636
0.9
100
2.53-2.59
0.159
661
0.94
100
2.59-2.64
0.15
649
0.906
99.8
2.64-2.7
0.134
660
0.993
100
2.7-2.77
0.113
638
0.956
100
2.77-2.85
0.098
667
1.051
100
2.85-2.93
0.09
661
1.081
100
2.93-3.02
0.077
640
1.18
99.8
3.02-3.13
0.069
645
1.246
100
3.13-3.26
0.063
680
1.39
99.7
3.26-3.4
0.056
658
1.455
100
3.4-3.58
0.052
657
1.432
99.8
3.58-3.81
0.052
644
1.697
99.2
3.81-4.1
0.048
654
1.717
100
4.1-4.51
0.045
657
1.524
99.1
4.51-5.16
0.045
653
1.587
98.5
5.16-6.49
0.045
663
1.498
99.5
6.49-30
0.044
638
1.647
92.1
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Phasing
Phasing
Method: molecular replacement
Phasing MR
Method rotation: fast direct / Method translation: &STRIP%trans_method
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Processing
Software
Name
Version
Classification
NB
REFMAC
refinement
SCALEPACK
datascaling
CNS
refinement
DENZO
datareduction
PDB_EXTRACT
3.1
dataextraction
CNS
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.4→19.76 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.893 / Occupancy max: 1 / Occupancy min: 1 / SU B: 19.248 / SU ML: 0.238 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.318 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2911
636
4.9 %
RANDOM
Rwork
0.2343
-
-
-
obs
0.2371
13040
100 %
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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: MASK
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