Mass: 18.015 Da / Num. of mol.: 1009 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE SWISS-PROT DATABASE REFERENCE IS FROM THE GENERIC PARENT OF THE SPECIES (STRAIN NCIMB 9784) ...THE SWISS-PROT DATABASE REFERENCE IS FROM THE GENERIC PARENT OF THE SPECIES (STRAIN NCIMB 9784) DESCRIBED IN THIS EXPERIMENT.
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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: 2.2 Å3/Da / Density % sol: 45 %
Crystal grow
Method: vapor diffusion, hanging drop / pH: 5.5 Details: VAPOUR DIFFUSION HANGING DROP PROTEIN SOLUTION: 10 MG/ML IN 50 MM TRIS-HCL PH 7.0, 1 MM DTT, 20 MICROMOLAR PMSF RESERVOIR: 0.1 M SODIUM ACETATE,0.2 M AMMONIUM SULPHATE, 28% (V/V) PEG 4K
Resolution: 2→30 Å / Num. obs: 95532 / % possible obs: 99.7 % / Redundancy: 3.4 % / Rmerge(I) obs: 0.043 / Net I/σ(I): 25.8
Reflection shell
Resolution: 2→2.03 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.157 / Mean I/σ(I) obs: 7.1 / % possible all: 97
Reflection
*PLUS
Lowest resolution: 30 Å / Redundancy: 2.4 %
Reflection shell
*PLUS
% possible obs: 97 %
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Processing
Software
Name
Version
Classification
REFMAC
5.1.24
refinement
DENZO
datareduction
SCALEPACK
datascaling
SOLVE
phasing
Refinement
Method to determine structure: MAD / Resolution: 2→25 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.948 / SU B: 3.249 / SU ML: 0.092 / Cross valid method: THROUGHOUT / ESU R: 0.156 / ESU R Free: 0.14 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. IN EACH OF THE SIX MOLECULES OF THE ASYMMETRIC UNIT, THE FIRST 2-4 RESIDUES ARE DISORDERED AND THE LAST 4 RESIDUES ARE DISORDERED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19
5022
5 %
RANDOM
Rwork
0.147
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obs
0.149
95532
99.6 %
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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