Mass: 18.015 Da / Num. of mol.: 64 / 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: 2.5 Å3/Da / Density % sol: 49.8 %
Crystal grow
pH: 5 Details: 0.9-1.0 M NA-FORMATE, 0.1M NA-CITRATE PH 4.0. CRYSTAL WAS SOAKED IN MOTHER LIQUOR WITH 30% GLYCEROL AND 0.02 M NICKEL CHLORIDE DURING ONE HOUR.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9756 Å / Relative weight: 1
Reflection
Resolution: 2.35→62.02 Å / Num. obs: 15378 / % possible obs: 99.7 % / Redundancy: 7.4 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 8.4
Reflection shell
Resolution: 2.35→2.48 Å / Redundancy: 6.7 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 1.6 / % possible all: 99.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
MOSFLM
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: NIKR FROM HELICOBACTER PYLORI SOLVED BY SAD METHOD USING MERCURY DERIVATIVE Resolution: 2.35→62.02 Å / Cor.coef. Fo:Fc: 0.928 / Cor.coef. Fo:Fc free: 0.901 / SU B: 7.558 / SU ML: 0.187 / Cross valid method: THROUGHOUT / ESU R: 0.342 / ESU R Free: 0.263 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.282
788
5.2 %
RANDOM
Rwork
0.23
-
-
-
obs
0.232
14496
99.7 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK