SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" 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: 12091.158 Da / Num. of mol.: 1 / Fragment: RESIDUES 36-197 Source method: isolated from a genetically manipulated source Details: RESIDUES 36-197 WERE EXPRESSED WITH AN N- TERMINAL HIS6 TAG. THE PROTEIN WAS DIGESTED WITH PROTEINASE K AND PURIFIED. THE N-TERMINUS WAS VERIFIED BY EDMAN DEGRADATION. Source: (gene. exp.) RHODOCOCCUS EQUI (bacteria) / Strain: PAM 1593 / Plasmid: PETITE N-HIS KAN / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B4F366
Mass: 18.015 Da / Num. of mol.: 107 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
COBALT ION (CO): FROM CRYSTALLIZATION COCKTAIL THAT CONTAINED 0.01 M COCL2
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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: 2.79 Å3/Da / Density % sol: 56 % Description: STRUCTURE WAS SOLVED WITH A DIFFERENT DATA SET COLLECTED AT 1.5418 ANGSTROM ON AN AGILENT SUPERNOVA SEALED TUBE DIFFRACTOMETER WITH ATLAS CCD.
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop Details: SITTING DROP VAPOUR DIFFUSION AT 293 K WITH 1 UL PROTEIN (10 MG/ML) PLUS 0.5 UL RESERVOIR SOLUTION CONSISTING OF 0.01 M COCL2, 0.1 M NA-ACETATE, PH 4.6, AND 1.0 M HEXANEDIOL (JCSG CORE II CONDITION G4).
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91985 Å / Relative weight: 1
Reflection
Resolution: 1.4→50 Å / Num. obs: 20584 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 37 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 26.9
Reflection shell
Resolution: 1.4→1.44 Å / Redundancy: 29 % / Rmerge(I) obs: 1.26 / Mean I/σ(I) obs: 2.67 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0069
refinement
XDS
datareduction
XSCALE
datascaling
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.4→50 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.958 / SU B: 2.252 / SU ML: 0.044 / Cross valid method: THROUGHOUT / ESU R: 0.066 / ESU R Free: 0.068 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19854
2030
9.9 %
RANDOM
Rwork
0.16972
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obs
0.17252
18526
99.95 %
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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: BABINET MODEL WITH MASK