Mass: 18.015 Da / Num. of mol.: 35 / 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: 4.21 Å3/Da / Density % sol: 70.76 %
Crystal grow
Temperature: 292 K / Method: vapor diffusion, sitting drop Details: Protein: 17.5 mg/ml, 0.5 M NaCl, 10 mM Tris pH 8.3, 1 mM TCEP Crystallization condition: PACT B11 (qiagen), 0.2 M Calcium chloride, 0.1 M MES pH 6, 20% (w/v) PEG 6000
Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Aug 3, 2015
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.987 Å / Relative weight: 1
Reflection
Resolution: 2.75→30 Å / Num. obs: 26135 / % possible obs: 100 % / Redundancy: 4.8 % / Rmerge(I) obs: 0.137 / Net I/σ(I): 13.8
Reflection shell
Resolution: 2.75→2.8 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.761 / Mean I/σ(I) obs: 1.9 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
HKL-3000
datareduction
HKL-3000
datascaling
HKL-3000
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.75→29.84 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.926 / SU B: 18.912 / SU ML: 0.188 / Cross valid method: THROUGHOUT / ESU R: 0.392 / ESU R Free: 0.261 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22571
687
5 %
RANDOM
Rwork
0.1916
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obs
0.19323
13031
99.86 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å