- PDB-3irs: CRYSTAL STRUCTURE OF UNCHARACTERIZED TIM-BARREL PROTEIN BB4693 FR... -
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Open data
ID or keywords:
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Basic information
Entry
Database: PDB / ID: 3irs
Title
CRYSTAL STRUCTURE OF UNCHARACTERIZED TIM-BARREL PROTEIN BB4693 FROM Bordetella bronchiseptica
Components
UNCHARACTERIZED PROTEIN BB4693
Keywords
structural genomics / unknown function / PSI-2 / PROTEIN STRUCTURE INITIATIVE / TIM-BARREL PROTEIN / NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS / NYSGXRC / UNCHARACTERIZED PROTEIN
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9789 Å / Relative weight: 1
Reflection
Resolution: 1.76→50 Å / Num. obs: 77857 / % possible obs: 99.2 % / Observed criterion σ(I): -5 / Redundancy: 3.1 % / Biso Wilson estimate: 25.12 Å2 / Rsym value: 0.095 / Net I/σ(I): 4.9
Reflection shell
Resolution: 1.76→1.82 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.94 / Mean I/σ(I) obs: 0.6 / % possible all: 94.7
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Processing
Software
Name
Version
Classification
SHELX
modelbuilding
RESOLVE
modelbuilding
REFMAC
5.3.0034
refinement
HKL-2000
datareduction
HKL-2000
datascaling
SHELX
phasing
RESOLVE
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.76→20 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.953 / SU B: 2.943 / SU ML: 0.092 / Cross valid method: THROUGHOUT / ESU R: 0.122 / ESU R Free: 0.12 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21411
2303
3 %
RANDOM
Rwork
0.16818
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-
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obs
0.16953
74351
98.59 %
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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: MASK
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