Mass: 18.015 Da / Num. of mol.: 152 / 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: 39.3 % / 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 30% (V/V) (RS)-MPD. CONDITIONS IN RESERVOIR: 200MM TRIS PH 8.0 AND 60% (V/V) (RS)-MPD.
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: 1.25→30 Å / Num. obs: 32449 / % possible obs: 99.8 % / Observed criterion σ(I): 2 / Redundancy: 14.1 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 45.9
Reflection shell
Resolution: 1.25→1.27 Å / Redundancy: 13.2 % / Rmerge(I) obs: 0.56 / Mean I/σ(I) obs: 5.5 / % possible all: 99.6
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: INHOUSE MODEL Resolution: 1.25→27.05 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.971 / SU B: 1.027 / SU ML: 0.021 / Cross valid method: THROUGHOUT / ESU R: 0.043 / ESU R Free: 0.04 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES ARE REFINED INDIVIDUALLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.15571
1643
5.1 %
RANDOM
Rwork
0.13048
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obs
0.13176
30732
99.66 %
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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