Mass: 18.015 Da / Num. of mol.: 51 / 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: 2.74 Å3/Da / Density % sol: 55.16 %
Crystal grow
Temperature: 294 K / Method: vapor diffusion, sitting drop / pH: 7.3 / Details: 0.1 M HEPES-CsOH, pH 7.3, 30% MPD / PH range: 7.3
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P14 (MX2) / Wavelength: 1.22021 Å
Detector
Type: MARRESEARCH / Detector: CCD / Date: Jun 11, 2012
Radiation
Monochromator: KMC-1 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.22021 Å / Relative weight: 1
Reflection
Resolution: 2.85→42.2 Å / Num. obs: 17013 / % possible obs: 99.1 % / Redundancy: 11.5 % / Biso Wilson estimate: 98.994 Å2 / CC1/2: 0.999 / Rrim(I) all: 0.072 / Rsym value: 0.069 / Net I/σ(I): 20.96
Reflection shell
Resolution: 2.85→3.02 Å / Redundancy: 11.4 % / Mean I/σ(I) obs: 1.82 / CC1/2: 0.786 / Rrim(I) all: 1.419 / Rsym value: 1.357 / % possible all: 96.4
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0189
refinement
XDS
datareduction
XDS
datascaling
SHELXDE
phasing
autoSHARP
phasing
DM
phasing
BUCCANEER
modelbuilding
PARROT
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.85→42.19 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.928 / SU B: 22.782 / SU ML: 0.411 / Cross valid method: THROUGHOUT / ESU R Free: 0.441 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28272
1018
6 %
RANDOM
Rwork
0.21762
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obs
0.22144
15993
99.13 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å