Mass: 18.015 Da / Num. of mol.: 1032 / 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: 2.38 Å3/Da / Density % sol: 48.42 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 7 mg/mL protein in 0.1 M MES pH 6.0 to 7.0 and 16% to 23% w/v PEG 3350
-
Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.54188 Å
Detector
Type: Bruker Platinum 135 / Detector: CCD / Date: Nov 10, 2014 / Details: Helios mirrors
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54188 Å / Relative weight: 1
Reflection
Resolution: 1.9→84.78 Å / Num. obs: 79818 / % possible obs: 99.8 % / Redundancy: 5.11 % / Rmerge(I) obs: 0.1343 / Net I/σ(I): 6.3
Reflection shell
Resolution: 1.9→2 Å / Redundancy: 3.8 % / Rmerge(I) obs: 0.5897 / Mean I/σ(I) obs: 1.5 / % possible all: 99.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
PROTEUM PLUS
datareduction
PROTEUM PLUS
datascaling
MOLREP
phasing
Refinement
Resolution: 1.9→84.78 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.897 / SU B: 14.581 / SU ML: 0.2 / Cross valid method: THROUGHOUT / ESU R: 0.203 / ESU R Free: 0.192 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28882
3790
4.8 %
RANDOM
Rwork
0.22262
-
-
-
obs
0.22583
74433
97.78 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å