3H26
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 | 2004-12-08 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.97922 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 97.899, 97.899, 262.880 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.500 |
| R-factor | 0.23845 |
| Rwork | 0.236 |
| R-free | 0.27812 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tx0 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.071 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.780 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 26335 | |
| <I/σ(I)> | 19.6 | 4.6 |
| Completeness [%] | 98.7 | 92.3 |
| Redundancy | 11.4 | 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 |
