Mass: 18.015 Da / Num. of mol.: 448 / 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: 3.9 Å3/Da / Density % sol: 68.5 % / Description: NONE
Crystal grow
pH: 7.5 Details: CRYSTALS GREW IN 2UL DROPLETS FORMED BY MIXING 1 UL OF PROTEIN SOLUTION AT 10 MG ML-1 (BUFFERED IN 20 MM TRIS-HCL PH 7.5) AND 1 UL L OF PRECIPITANT SOLUTION FORMED BY 12% (V/V) ...Details: CRYSTALS GREW IN 2UL DROPLETS FORMED BY MIXING 1 UL OF PROTEIN SOLUTION AT 10 MG ML-1 (BUFFERED IN 20 MM TRIS-HCL PH 7.5) AND 1 UL L OF PRECIPITANT SOLUTION FORMED BY 12% (V/V) POLYETHYLENGLYCOL 4000, 0.1M HEPES PH 7.5, 0.2M MAGNESIUM ACETATE IN 1:1 VOLUME RATIO
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Resolution: 2.55→44.63 Å / Num. obs: 38172 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 10.6 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 11.9
Reflection shell
Resolution: 2.55→2.66 Å / Redundancy: 11 % / Rmerge(I) obs: 0.64 / Mean I/σ(I) obs: 2.9 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
XDS
datareduction
Aimless
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.55→44.63 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.914 / SU B: 13.715 / SU ML: 0.178 / Cross valid method: THROUGHOUT / ESU R: 0.085 / ESU R Free: 0.059 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27173
1907
5 %
RANDOM
Rwork
0.23761
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obs
0.23933
36230
99.85 %
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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