5HQY
human dihydrofolate reductase complex with NADPH and 5-methyl-6-(2',3',4'-trifluorophenylthio)thieno[2,3-d]pyrimidine-2,4-diamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 77 |
| Detector technology | CCD |
| Collection date | 2015-01-14 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.975 |
| Spacegroup name | H 3 |
| Unit cell lengths | 86.516, 86.516, 76.647 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.100 - 1.460 |
| R-factor | 0.23488 |
| Rwork | 0.233 |
| R-free | 0.27118 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u72 |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.744 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.100 | 1.630 |
| High resolution limit [Å] | 1.460 | 1.600 |
| Rmerge | 0.118 | 0.094 |
| Number of reflections | 36204 | |
| <I/σ(I)> | 41 | 10.3 |
| Completeness [%] | 97.4 | 98.8 |
| Redundancy | 1.5 | 1.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 287 | 100 mM KP04, 60% AmSO4, 3%v/v ETOH |
