Mass: 18.015 Da / Num. of mol.: 44 / Source method: isolated from a natural source / Formula: H2O
Sequence details
The sequence reference database which derives from Octopus vulgaris does not currently exist. ...The sequence reference database which derives from Octopus vulgaris does not currently exist. residues (-19)-0 are expression tags.
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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: 2.15 Å3/Da / Density % sol: 42.84 %
Crystal grow
Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 6.8 / Details: 0.5% PEG8000, 0.1 M HEPES, 1.65 M ammonium sulfate
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.976 Å / Relative weight: 1
Reflection
Resolution: 2.35→30 Å / Num. obs: 10705 / % possible obs: 99.9 % / Redundancy: 7.1 % / Rmerge(I) obs: 0.164 / Net I/σ(I): 13.3
Reflection shell
Resolution: 2.35→2.43 Å / Redundancy: 7.2 % / Rmerge(I) obs: 0.532 / Mean I/σ(I) obs: 4 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
HKL-2000
datacollection
HKL-2000
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: simulated model for S-crystallin Resolution: 2.35→30 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.898 / SU B: 6.936 / SU ML: 0.167 / Cross valid method: THROUGHOUT / ESU R: 0.352 / ESU R Free: 0.25 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24992
512
4.8 %
RANDOM
Rwork
0.1924
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obs
0.19517
10177
99.83 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å