4QJZ
Pneumocystis carinii dihydrofolate reductase ternary complex with NADPH and the inhibitor 24, (N~6~-METHYL-N~6~-(NAPHTHALEN-1-YL)PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 113 |
| Detector technology | PIXEL |
| Collection date | 2013-06-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.975 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.771, 42.813, 61.114 |
| Unit cell angles | 90.00, 95.28, 90.00 |
Refinement procedure
| Resolution | 35.020 - 1.610 |
| R-factor | 0.20647 |
| Rwork | 0.204 |
| R-free | 0.24458 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ixe |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.156 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.570 | 1.610 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.080 | 1.650 |
| Number of reflections | 25824 | |
| <I/σ(I)> | 8 | 0.7 |
| Completeness [%] | 90.3 | 76.6 |
| Redundancy | 2.6 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 287 | ProComplex #11: 0.1 M HEPES, pH 7.5, 25% PEG2KMME, VAPOR DIFFUSION, HANGING DROP, temperature 287K |
