Mass: 18.015 Da / Num. of mol.: 179 / 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: 2.03 Å3/Da / Density % sol: 39.6 % / Description: NONE
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8 Details: CRYSTALLIZATION BY HANGING DROP AT 4C. CONDITIONS IN DROP: PROTEIN AT 35 MG/ML IN 200MM TRIS (PH 8.0) AND 60% V/V (R)-MPD. CONDITIONS IN RESERVOIR: 200MM TRIS (PH 8.0).
Monochromator: SI(111) CHANNEL CUT / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.8856 Å / Relative weight: 1
Reflection
Resolution: 1→15 Å / Num. obs: 62397 / % possible obs: 99.3 % / Observed criterion σ(I): 2 / Redundancy: 13.7 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 43.3
Reflection shell
Resolution: 1→1.02 Å / Redundancy: 11.2 % / Rmerge(I) obs: 0.82 / Mean I/σ(I) obs: 2.51 / % possible all: 99
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0087
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: INHOUSE MODEL Resolution: 1→13.3 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.973 / SU B: 0.549 / SU ML: 0.013 / Cross valid method: THROUGHOUT / ESU R: 0.021 / ESU R Free: 0.022 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.14355
3155
5.1 %
RANDOM
Rwork
0.12364
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obs
0.12463
59136
99.22 %
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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: BABINET MODEL WITH MASK