3H2F
Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase
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 | 2008-12-15 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 99.317, 99.317, 264.430 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.810 - 2.200 |
| R-factor | 0.20733 |
| Rwork | 0.205 |
| R-free | 0.24661 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tx0 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.741 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.810 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 39203 | |
| <I/σ(I)> | 29.4 | 3.6 |
| Completeness [%] | 97.7 | 91.7 |
| Redundancy | 12 | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 291 | LITHIUM SULFATE, propane, Bis-Tris, pH 9, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
