Mass: 18.015 Da / Num. of mol.: 471 / 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: 2.71 Å3/Da / Density % sol: 54.68 %
Crystal grow
Temperature: 291 K / Method: vapor diffusion, sitting drop Details: 1. 0.2 M sodium thiocyanate, 20% PEG 3350 and 0.1 M sodium bromide 2. 0.10 M glycine, 22% PEG 3350 and 0.2 M sodium thiocyanate
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 1.9→20 Å / Num. obs: 51704 / % possible obs: 97.6 % / Redundancy: 3.7 % / Net I/σ(I): 19.2
Reflection shell
Resolution: 1.9→1.97 Å / Redundancy: 3.6 % / Num. unique obs: 4939 / % possible all: 94.4
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
SCALA
datascaling
MOLREP
phasing
Refinement
Resolution: 1.9→20 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.947 / SU B: 2.997 / SU ML: 0.087 / Cross valid method: THROUGHOUT / ESU R: 0.122 / ESU R Free: 0.118 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20123
519
1 %
RANDOM
Rwork
0.1649
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obs
0.1653
50268
97.45 %
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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