4NIR
Crystal structure of B. anthracis DHPS with compound 6: 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol
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 | 98.338, 98.338, 263.415 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.189 - 1.772 |
| R-factor | 0.1937 |
| Rwork | 0.192 |
| R-free | 0.22020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tws |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.062 |
| 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 | 1.830 |
| High resolution limit [Å] | 1.770 | 3.810 | 1.770 |
| Rmerge | 0.089 | ||
| Number of reflections | 70993 | ||
| <I/σ(I)> | 10.7 | ||
| Completeness [%] | 94.8 | 93.2 | 71.6 |
| Redundancy | 11.2 | 11.2 | 6.2 |
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 |
