4QJC
Human dihydrofolate reductase ternary complex with NADPH and inhibitor 26 (N~6~-METHYL-N~6~-(3,4,5-TRIFLUOROPHENYL)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 | PSI PILATUS 6M |
| Wavelength(s) | 0.975 |
| Spacegroup name | H 3 |
| Unit cell lengths | 84.486, 84.486, 77.872 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.370 - 1.620 |
| R-factor | 0.18502 |
| Rwork | 0.183 |
| R-free | 0.21770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u72 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.524 |
| 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] | 34.400 | 1.620 |
| High resolution limit [Å] | 1.530 | 1.540 |
| Rmerge | 0.062 | 0.750 |
| Number of reflections | 29910 | |
| <I/σ(I)> | 10.2 | 1.2 |
| Completeness [%] | 96.3 | 83 |
| Redundancy | 3.3 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 287 | 30% AmSO4, 3% v/v ETOH, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 287K |
