8TA1
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM907
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER D8 QUEST |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-21 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 28.722, 66.265, 44.138 |
| Unit cell angles | 90.00, 92.21, 90.00 |
Refinement procedure
| Resolution | 22.270 - 1.500 |
| R-factor | 0.1476 |
| Rwork | 0.146 |
| R-free | 0.16740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.105 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21rc1_4933) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.110 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.102 | 1.247 |
| Rmeas | 0.109 | 1.378 |
| Rpim | 0.037 | 0.571 |
| Total number of observations | 230896 | 7525 |
| Number of reflections | 26509 | 1304 |
| <I/σ(I)> | 18.1 | 1.5 |
| Completeness [%] | 100.0 | |
| Redundancy | 8.7 | 5.8 |
| CC(1/2) | 0.998 | 0.476 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291 | Berkeley H8: 30% (w/v) PEG 4000, 100 mM Sodium acetate / Hydrochloric acid pH 4.6, 200 mM Ammonium acetate. Plate 13388 H8 drop 1. MyulA.01062.a.B13.PS38720 at 8.9 mg/mL. 2mM MAM907 and 2mM NADP added to the protein prior to crystallization. Plate 13388 well H8 drop 1, Cryo: 80% crystallant + 20% PEG 200 |
