4DAF
Crystal structure of B. anthracis DHPS with compound 19
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 | 98.371, 98.371, 263.131 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.348 - 2.501 |
| R-factor | 0.237 |
| Rwork | 0.236 |
| R-free | 0.26980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tws |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.142 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | PHENIX (1.6.1_357) |
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 | 0.070 | 0.041 | 0.233 |
| Number of reflections | 24748 | ||
| <I/σ(I)> | 11.8 | 38.788 | 6.465 |
| Completeness [%] | 92.0 | 85 | 59.3 |
| Redundancy | 11.7 | 8.9 | 8.2 |
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 |
