8F83
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM846
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-22 |
| Detector | DECTRIS PILATUS3 S 2M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 29.225, 70.758, 36.067 |
| Unit cell angles | 90.00, 111.28, 90.00 |
Refinement procedure
| Resolution | 35.380 - 1.320 |
| R-factor | 0.1545 |
| Rwork | 0.153 |
| R-free | 0.18420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.203 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.380 | 1.340 |
| High resolution limit [Å] | 1.320 | 1.320 |
| Rmerge | 0.054 | 0.555 |
| Rmeas | 0.062 | 0.655 |
| Rpim | 0.029 | 0.339 |
| Total number of observations | 136013 | 4999 |
| Number of reflections | 31584 | 1442 |
| <I/σ(I)> | 13.9 | 2.1 |
| Completeness [%] | 98.5 | |
| Redundancy | 4.3 | 3.5 |
| CC(1/2) | 0.999 | 0.734 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | PACT B4: 0.1M MIB (Sodium malonate dibasic monohydrate, Imidazole, Boric acid) pH 7, MyulA.01062.a.B11.PS38558 at 10 mg/mL. Tray: Tray358B4 MAM846, Puck: PUCK HR00407 pin15, Cryo: 20% PEG 300 |
