3L3R
Structural, Computational and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Their Active Site Mutants
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 200 |
| Wavelength(s) | 1.54118 |
| Spacegroup name | H 3 |
| Unit cell lengths | 84.530, 84.530, 78.423 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.100 - 2.000 |
| R-factor | 0.17461 |
| Rwork | 0.171 |
| R-free | 0.25711 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u72 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.342 |
| 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] | 26.100 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.180 | 0.900 |
| Number of reflections | 13350 | |
| <I/σ(I)> | 14.4 | 4.6 |
| Completeness [%] | 97.8 | 99.9 |
| Redundancy | 4.3 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 280 | 60-64% saturate ammonium sufate, 3% ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 280K |
