3H22
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) | 1.0 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 98.769, 98.769, 263.942 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.920 - 2.400 |
| R-factor | 0.22295 |
| Rwork | 0.221 |
| R-free | 0.26786 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tx0 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.862 |
| 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] | 44.920 | 2.380 |
| High resolution limit [Å] | 2.310 | 2.310 |
| Number of reflections | 30569 | |
| <I/σ(I)> | 35.9 | 9.6 |
| Completeness [%] | 89.0 | 52 |
| Redundancy | 12.3 | 9.4 |
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 |
