3FS6
Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes
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 | IMAGE PLATE |
| Collection date | 2008-12-06 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.000 |
| Spacegroup name | H 3 |
| Unit cell lengths | 84.098, 84.098, 78.054 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.400 - 1.230 |
| R-factor | 0.24572 |
| Rwork | 0.245 |
| R-free | 0.26019 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u72 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.577 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.200 | 1.330 |
| High resolution limit [Å] | 1.230 | 1.230 |
| Rmerge | 0.070 | 0.400 |
| Number of reflections | 56766 | |
| <I/σ(I)> | 20.8 | 2.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 11.1 | 10.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 287 | 100 mM K2PO4, pH 6.9, 60% sat. AS with 3% ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 287K |
