4NIL
Crystal structure of B. anthracis DHPS with compound 5: 4-[(trifluoromethyl)sulfanyl]benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-01 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 99.739, 99.739, 263.296 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.110 - 2.180 |
R-factor | 0.2291 |
Rwork | 0.226 |
R-free | 0.28040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tws |
RMSD bond length | 0.007 |
RMSD bond angle | 1.065 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.260 |
High resolution limit [Å] | 2.180 | 4.700 | 2.180 |
Rmerge | 0.074 | ||
Number of reflections | 35835 | ||
<I/σ(I)> | 11.7 | ||
Completeness [%] | 86.3 | 97.8 | 65.6 |
Redundancy | 11 | 11.7 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 291 | Lithium sulfate, Bis-Tris propane, pH 9.0, vapor diffusion, hanging drop, temperature 291K |