Mass: 46968.207 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) BACILLUS ANTHRACIS (anthrax bacterium) / Strain: AMES Description: GENOMIC DNA PROVIDED BY PROFESSOR COLIN HARWOOD (UNIVERSITY OF NEWCASTLE UPON TYNE, UK) Plasmid: YSBLIC (MODIFIED PET-28A) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21/B834 / References: UniProt: Q81KU0
Resolution: 2.5→25 Å / Num. obs: 18357 / % possible obs: 96.1 % / Observed criterion σ(I): 0 / Redundancy: 8.5 % / Rmerge(I) obs: 0.075 / Net I/σ(I): 22.7
Reflection shell
Resolution: 2.5→2.57 Å / Redundancy: 5.3 % / Rmerge(I) obs: 0.57 / Mean I/σ(I) obs: 1.9 / Num. unique obs: 1531 / % possible all: 82
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: MAD / Resolution: 2.5→24.91 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.924 / SU B: 21.628 / SU ML: 0.233 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.448 / ESU R Free: 0.299 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES 14 TO 16 AND 342 TO 355 ARE DISORDERED AND NOT BUILT INTO THE MODEL
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.278
915
5 %
RANDOM
Rwork
0.227
-
-
-
obs
0.229
17240
98.9 %
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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