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.: 1743 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE FIRST 21 RESIDUES OF THE GENE CORRESPOND TO A SIGNAL PEPTIDE SEQUENCE AND WERE NOT CLONED INTO ...THE FIRST 21 RESIDUES OF THE GENE CORRESPOND TO A SIGNAL PEPTIDE SEQUENCE AND WERE NOT CLONED INTO THE VECTOR. NUMBERING IN THE PDB CORRESPONDS TO THE FULL LENGTH GENE ( IE. STARTS AT GLN22). THE FIRST 10 RESIDUES OF THE SEQUENCE CRYSTALLISED CORRESPOND TO A HIS TAG INTRODUCED DURING THE CLONING PROCEDURE.
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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: 2.9 Å3/Da / Density % sol: 58 % / Description: NONE
Crystal grow
Details: 18-22% POLYETHYLENE GLYCOL 3350, 0.02 M SODIUM/POTASSIUM PHOSPHATE
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9686 Å / Relative weight: 1
Reflection
Resolution: 1.9→15 Å / Num. obs: 120776 / % possible obs: 91.3 % / Redundancy: 2.3 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 9
Reflection shell
Resolution: 1.9→1.97 Å / Redundancy: 1.7 % / Rmerge(I) obs: 0.28 / Mean I/σ(I) obs: 2.3 / % possible all: 56.5
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Processing
Software
Name
Version
Classification
DENZO
datareduction
SCALEPACK
datascaling
SOLVE
phasing
RESOLVE
phasing
REFMAC
5.4.0077
refinement
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.9→14.94 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.935 / SU B: 3.04 / SU ML: 0.088 / Cross valid method: THROUGHOUT / ESU R: 0.142 / ESU R Free: 0.138 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.203
6039
5 %
RANDOM
Rwork
0.154
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obs
0.157
113961
91.6 %
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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