SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AD" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AD" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Mass: 18.015 Da / Num. of mol.: 1130 / Source method: isolated from a natural source / Formula: H2O
Compound details
CHAIN A INSERTION MUTATION BETWEEN RESIDUES 430 AND 431 IN THE UNIPROT ENTRY. RESIDUES THR431 AND ...CHAIN A INSERTION MUTATION BETWEEN RESIDUES 430 AND 431 IN THE UNIPROT ENTRY. RESIDUES THR431 AND LEU432 INSERTED AT THIS POSITION.
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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: 1.75 Å3/Da / Density % sol: 29.22 %
Crystal grow
pH: 8.5 Details: 20% PEG 2000 MME, 0.1 M TRIS-HCL PH8.5, 0.1 M MGCL2, pH 8.50
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.005 Å / Relative weight: 1
Reflection
Resolution: 1.1→46.93 Å / Num. obs: 216600 / % possible obs: 88.3 % / Observed criterion σ(I): 0 / Redundancy: 2.6 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 7.1
Reflection shell
Resolution: 1.1→1.16 Å / Redundancy: 1.8 % / Rmerge(I) obs: 0.39 / Mean I/σ(I) obs: 2.3 / % possible all: 82.9
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0003
refinement
XDS
datareduction
XDS
datascaling
SOLVE
phasing
Refinement
Method to determine structure: SIRAS / Resolution: 1.1→44.41 Å / Cor.coef. Fo:Fc: 0.981 / Cor.coef. Fo:Fc free: 0.974 / SU B: 0.99 / SU ML: 0.021 / Cross valid method: THROUGHOUT / ESU R: 0.03 / ESU R Free: 0.032 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. WARNING: THIS ENTRY CONTAINS ATOMS THAT HAVE BEEN REFINED WITH AN OCCUPANCY OF 0.00.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.159
10891
5 %
RANDOM
Rwork
0.128
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obs
0.129
205610
88.2 %
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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