Mass: 18.015 Da / Num. of mol.: 61 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.46 Å3/Da / Density % sol: 49.97 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 0.1 M HEPES, pH 7.5, 4.3 M sodium chloride (Hampton CSII #36), crystal grew after ~6 months, treated with 4:1 (CS2 #36):glycerol prior to freezing in cryostream
-
Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SEALED TUBE / Type: BRUKER IMUS MICROFOCUS / Wavelength: 0.72 Å
Detector
Type: APEX II CCD / Detector: CCD / Date: Aug 13, 2014
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.72 Å / Relative weight: 1
Reflection
Resolution: 1.99→34.12 Å / Num. obs: 3112 / % possible obs: 99.7 % / Redundancy: 40.8 % / Biso Wilson estimate: 10.2 Å2 / Rsym value: 0.102 / Net I/σ(I): 38.41
Reflection shell
Resolution: 1.99→2.02 Å / Redundancy: 24.6 % / Mean I/σ(I) obs: 11.27 / Num. unique obs: 126 / Rsym value: 0.324 / % possible all: 97.7
Resolution: 1.99→34.12 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.928 / SU B: 3.222 / SU ML: 0.092 / Cross valid method: THROUGHOUT / ESU R: 0.167 / ESU R Free: 0.163 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22098
287
9.3 %
RANDOM
Rwork
0.15685
-
-
-
obs
0.1625
2804
99.87 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å