Mass: 18.015 Da / Num. of mol.: 77 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION
-
Sample preparation
Crystal
Density Matthews: 3.07 Å3/Da / Density % sol: 59.95 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.2 / Details: 25% PEG 3350, 50mM Tris-HCl
-
Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.5417 Å
Detector
Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Apr 23, 2012
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5417 Å / Relative weight: 1
Reflection
Resolution: 2.3→30 Å / Num. obs: 16749 / % possible obs: 99 % / Redundancy: 3.7 % / Net I/σ(I): 13.2
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
XDS
datareduction
XDS
datascaling
PHASER
phasing
Refinement
Resolution: 2.45→29.82 Å / Cor.coef. Fo:Fc: 0.872 / Cor.coef. Fo:Fc free: 0.848 / SU B: 10.719 / SU ML: 0.249 / Cross valid method: THROUGHOUT / ESU R: 0.595 / ESU R Free: 0.33 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2982
1384
9.9 %
RANDOM
Rwork
0.26364
-
-
-
obs
0.26708
12539
99.65 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK