3H2O
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 | 2008-11-23 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 99.292, 99.292, 263.051 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.780 - 2.700 |
| R-factor | 0.27323 |
| Rwork | 0.271 |
| R-free | 0.31097 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tx0 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.127 |
| 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] | 48.780 | 2.690 |
| High resolution limit [Å] | 2.610 | 2.610 |
| Number of reflections | 22826 | |
| <I/σ(I)> | 38.2 | 7.1 |
| Completeness [%] | 93.9 | 62 |
| Redundancy | 11.9 | 7.2 |
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 |
