Mass: 18.015 Da / Num. of mol.: 202 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION
-
Sample preparation
Crystal
Density Matthews: 2.6 Å3/Da / Density % sol: 52.71 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 5.8 / Details: sodium citrate, ammonium sulphate
-
Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Type: OTHER / Wavelength: 1.5418 Å
Detector
Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Jul 24, 2013
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.7→52.25 Å / Num. obs: 29186 / % possible obs: 97.7 % / Redundancy: 4.5 % / Net I/σ(I): 15.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
HKL-2000
datascaling
SCALEPACK
datascaling
Refinement
Resolution: 1.7→52.25 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.946 / SU B: 1.366 / SU ML: 0.047 / Cross valid method: THROUGHOUT / ESU R: 0.096 / ESU R Free: 0.093 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19752
1478
5.1 %
RANDOM
Rwork
0.17313
-
-
-
obs
0.17433
27672
97.72 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK