7NAE
Crystal structure of Escherichia coli dihydrofolate reductase in complex with TRIMETHOPRIM
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-08-21 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 65.542, 65.542, 216.077 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 56.830 - 2.350 |
| R-factor | 0.2062 |
| Rwork | 0.203 |
| R-free | 0.26210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7mym |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.615 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.830 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.014 | 0.162 |
| Rmeas | 0.020 | 0.229 |
| Rpim | 0.014 | 0.162 |
| Number of reflections | 11767 | 1154 |
| <I/σ(I)> | 30.2 | 5 |
| Completeness [%] | 96.1 | 100 |
| Redundancy | 1.8 | 1.8 |
| CC(1/2) | 1.000 | 0.964 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 18% to 20% PEG4K or 8K, 0.2M Ammonium Sulfate and 2mM DTT |
