4DAI
Crystal structure of B. anthracis DHPS with compound 23
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 | 2011-11-23 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 98.291, 98.291, 263.584 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.500 |
| Rwork | 0.253 |
| R-free | 0.28180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tws |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.190 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.540 |
| High resolution limit [Å] | 2.500 | 6.780 | 2.500 |
| Rmerge | 0.071 | 0.052 | 0.200 |
| Number of reflections | 23163 | ||
| <I/σ(I)> | 11 | 39.037 | 7.848 |
| Completeness [%] | 86.2 | 93.2 | 43.8 |
| Redundancy | 9.1 | 7.4 | 6.4 |
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 |
