3OAF
Structural and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Thier Active Site Mutants
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2010-06-21 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.975 |
| Spacegroup name | H 3 |
| Unit cell lengths | 84.128, 84.128, 78.311 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.070 - 1.700 |
| R-factor | 0.20767 |
| Rwork | 0.205 |
| R-free | 0.25304 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u72 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.183 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.300 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.160 | 0.760 |
| Number of reflections | 21273 | |
| <I/σ(I)> | 5.8 | 1.5 |
| Completeness [%] | 93.5 | 66.7 |
| Redundancy | 5.3 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 287 | 100 mM K2HPO4, 60% saturated Ammonium Sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K |
