Mass: 18.015 Da / Num. of mol.: 162 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.3 Å3/Da / Density % sol: 46.43 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 Details: The protein stock in the buffer of 20 mM sodium phosphate, pH7.2, and 200 mM NaCl is mixed 1:1 with the precipitant consist of 20% PEG6000, 0.15-0.2 M CaCl2, and 0.1 M Na HEPES, pH 7.0
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97949 Å / Relative weight: 1
Reflection
Resolution: 1.18→44.91 Å / Num. obs: 52763 / % possible obs: 97.5 % / Redundancy: 7 % / Net I/σ(I): 16.6
Reflection shell
Resolution: 1.18→1.21 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.558 / Mean I/σ(I) obs: 2.4 / % possible all: 80.2
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
xia2
datareduction
xia2
datascaling
ACORN
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: alpha-helical fragment Resolution: 1.18→44.91 Å / Cor.coef. Fo:Fc: 0.979 / Cor.coef. Fo:Fc free: 0.971 / SU B: 0.881 / SU ML: 0.018 / Cross valid method: THROUGHOUT / ESU R: 0.032 / ESU R Free: 0.032 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.15313
2647
5 %
RANDOM
Rwork
0.13143
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obs
0.1325
50049
97.39 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å