Mass: 18.015 Da / Num. of mol.: 74 / 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
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Sample preparation
Crystal
Density Matthews: 2.39 Å3/Da / Density % sol: 48.61 %
Crystal grow
Temperature: 294 K / Method: vapor diffusion, sitting drop Details: Anaerobic crystals were obtained by mixing 2 microL protein with 2 microL 0.3 M sodium acetate, 0.1 M Tris/Cl pH7.5, 15% w/v PEG4000 and incubated at room temperature in a 100% N2-atmosphere glove box
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9 Å / Relative weight: 1
Reflection
Resolution: 2.65→88.58 Å / Num. obs: 60261 / % possible obs: 98.8 % / Redundancy: 14 % / Rmerge(I) obs: 0.126 / Net I/σ(I): 17.6
Reflection shell
Resolution: 2.65→2.72 Å / Redundancy: 14.2 % / Mean I/σ(I) obs: 2 / % possible all: 97.8
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
xia2
datareduction
xia2
datascaling
MLPHARE
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.65→88.58 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.926 / SU B: 13.827 / SU ML: 0.277 / Cross valid method: THROUGHOUT / ESU R Free: 0.343 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25301
3165
5 %
RANDOM
Rwork
0.21407
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obs
0.21601
60261
98.8 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK