7MQP
E. coli dihydrofolate reductase complexed with 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-11-16 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 66.681, 66.681, 213.752 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 57.810 - 2.100 |
| R-factor | 0.1923 |
| Rwork | 0.190 |
| R-free | 0.23270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rf7 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.017 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.810 | 2.177 |
| High resolution limit [Å] | 2.100 | 2.102 |
| Number of reflections | 17232 | 1663 |
| <I/σ(I)> | 21.82 | 3.73 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 1.2 | 1.1 |
| CC(1/2) | 1.000 | 1.000 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 0.3-0.35 M lithium sulfate, 15-19% PEG 6,000 |
