Mass: 18.015 Da / Num. of mol.: 168 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE THREE CONFLICT INDICATED ARISE AS A RESULT OF THESE RESIDUES PLACED ACCORDING TO THE NATURE OF ...THE THREE CONFLICT INDICATED ARISE AS A RESULT OF THESE RESIDUES PLACED ACCORDING TO THE NATURE OF ELECTRON DENSITY AT THIS POINT.
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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: 2.3 Å3/Da / Density % sol: 45 % / Description: NONE
Crystal grow
pH: 7 Details: 17.5% (W/V) PEG 4000, 0.1 M MG FORMATE, 0.1 M HEPES-NAOH, PH 7.0
Type: MARRESEARCH / Detector: CCD / Date: Aug 28, 2009 / Details: BENT VERTICAL FOCUSSING
Radiation
Monochromator: SI 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.81 Å / Relative weight: 1
Reflection
Resolution: 1.8→99 Å / Num. obs: 29828 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 11.1 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 24.8
Reflection shell
Resolution: 1.8→1.83 Å / Redundancy: 11.4 % / Rmerge(I) obs: 0.5 / Mean I/σ(I) obs: 3.5 / % possible all: 99
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.8→70.01 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.949 / SU B: 4.303 / SU ML: 0.062 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.106 / ESU R Free: 0.103 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18477
1474
4.9 %
RANDOM
Rwork
0.1516
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obs
0.15321
28339
99.93 %
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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