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.: 211 / 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: 1.8 Å3/Da / Density % sol: 30.6 % Description: INITIAL MODEL WAS PRODUCED BY RIGID BODY REFINEMENT USING THE APO PROTEIN STRUCTURE PDB ENTRY 1OLR
Crystal grow
pH: 3.1 Details: CRYSTALS GREW FROM A PROTEIN STOCK SOLUTION CONTAINING 1MG/ML PROTEIN IN 0.05 M BIS TRIS PROPANE AND 0.05 M AMMONIUM ACETATE, PH 8 CRYSTALS WERE CRYOPROTECTED IN UNBUFFERED 50% MME PEG 2000
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.934 Å / Relative weight: 1
Reflection
Resolution: 1.491→47.14 Å / Num. obs: 34605 / % possible obs: 99.8 % / Redundancy: 9.1 % / Rmerge(I) obs: 0.12 / Net I/σ(I): 17.6
Reflection shell
Resolution: 1.49→1.52 Å / Rmerge(I) obs: 0.377 / Mean I/σ(I) obs: 4.8 / % possible all: 99.6
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Processing
Software
Name
Version
Classification
REFMAC
5.1.24
refinement
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: OTHER / Resolution: 1.49→42.26 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.967 / Cross valid method: THROUGHOUT / ESU R: 0.066 / ESU R Free: 0.061 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THIS ENTRY CONTAINS ATOMS WITH OCCUPANCY OF 0.00 FOR WHICH THE B-FACTORS HAVE BEEN REFINED. THE FOLLOWING PROTEIN RESIDUES HAVE BEEN ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THIS ENTRY CONTAINS ATOMS WITH OCCUPANCY OF 0.00 FOR WHICH THE B-FACTORS HAVE BEEN REFINED. THE FOLLOWING PROTEIN RESIDUES HAVE BEEN MODELLED IN MULTIPLE CONFORMATIONS: A49 A141 A167 A174 A224. THE FOLLOWING WATERS HAVE BEEN MODELLED IN MULTIPLE CONFORMATIONS:Z8 Z11 Z35 Z37 Z153 Z163 Z166 Z178 Z209 ATOMS WITH MISSING ELECTRON DENSITY ARE ASSIGNED ZERO OCCUPANCY. ATOMS ARE ASSIGNED REDUCED OCCUPANCIES WHEN ELECTRON DENSITY IS WEAK OR ATOMS HAVE PARTIAL OCCUPANCY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.161
1089
3.2 %
RANDOM
Rwork
0.152
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obs
0.153
33442
100 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK