3H2N
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 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 98.314, 98.314, 263.122 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.320 - 2.400 |
| R-factor | 0.21091 |
| Rwork | 0.208 |
| R-free | 0.26805 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tx0 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.993 |
| 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] | 48.320 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 27831 | |
| <I/σ(I)> | 47.5 | 10.8 |
| Completeness [%] | 91.5 | 57.9 |
| Redundancy | 11.9 | 8.4 |
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 |
