SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
Mass: 18.015 Da / Num. of mol.: 281 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
POTASSIUM ION (K): POSITIONED BETWEEN CHAIN A AND CHAIN B GLYCEROL (GOL): TWO GLYCEROL MOLECULES ...POTASSIUM ION (K): POSITIONED BETWEEN CHAIN A AND CHAIN B GLYCEROL (GOL): TWO GLYCEROL MOLECULES ARE MODELLED IN THE CAVITY CLOSE TO THE CALCIUM ION
Sequence details
THIS IS THE SEQUENCE FOR THE WHOLE SSPB PROTEIN SINCE THERE IS NO SPECIFIC ENTRY FOR ONLY THE V-DOMAIN ITSELF
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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: 2.8 Å3/Da / Density % sol: 55 % / Description: NONE
Crystal grow
Details: 0.2 M KBR 25% PEG3350
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: MAX II / Beamline: I911-3 / Wavelength: 0.91698
Detector
Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Oct 27, 2007
Radiation
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91698 Å / Relative weight: 1
Reflection
Resolution: 2.3→60.75 Å / Num. obs: 37172 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 10.99 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 24.4
Reflection shell
Resolution: 2.3→2.42 Å / Redundancy: 10.42 % / Rmerge(I) obs: 0.52 / Mean I/σ(I) obs: 4.4 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.3→95.35 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.929 / SU B: 9.743 / SU ML: 0.128 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.233 / ESU R Free: 0.183 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.209
1853
5 %
RANDOM
Rwork
0.176
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obs
0.177
35258
99.9 %
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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