Mass: 18.015 Da / Num. of mol.: 67 / 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: 2.34 Å3/Da / Density % sol: 47.43 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.2 Details: 20% polyethylene glycol 6000, 20 mM HEPES, 100 mM NaCl, 5 mM CaCl2, 5 mM MnCl2
-
Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9796 Å / Relative weight: 1
Reflection
Resolution: 2.3→125.94 Å / Num. obs: 38854 / % possible obs: 96.4 % / Redundancy: 3.7 % / Net I/σ(I): 3.4
Reflection shell
Resolution: 2.3→2.36 Å
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0131
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHASER
phasing
Refinement
Resolution: 2.3→125.94 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.91 / SU B: 8.48 / SU ML: 0.206 / Cross valid method: THROUGHOUT / ESU R: 0.421 / ESU R Free: 0.285 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27666
1937
4.7 %
RANDOM
Rwork
0.20118
-
-
-
obs
0.20487
38854
96.32 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK