8F85
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM851
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-10-30 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 28.751, 66.156, 44.042 |
| Unit cell angles | 90.00, 91.73, 90.00 |
Refinement procedure
| Resolution | 23.740 - 1.150 |
| R-factor | 0.1241 |
| Rwork | 0.124 |
| R-free | 0.13090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.051 |
| 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] | 44.020 | 1.170 |
| High resolution limit [Å] | 1.150 | 1.150 |
| Rmerge | 0.022 | 0.205 |
| Rmeas | 0.025 | 0.239 |
| Rpim | 0.012 | 0.120 |
| Total number of observations | 232485 | 5966 |
| Number of reflections | 54126 | 1685 |
| <I/σ(I)> | 27.3 | 5.7 |
| Completeness [%] | 92.9 | |
| Redundancy | 4.3 | 3.5 |
| CC(1/2) | 1.000 | 0.967 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | Morpheus F4: 12.5% PDB 1000, 12.5% PEG 3350, 12.5% MPD 0.02M of each monosaccharide (d-glucose, d-mannose, d-galactose, l-fucose, d-xylose, N-acetyld-glucosamine), 0.1M MES/imidazole pH 6.5 , MyulA.01062.a.B13.PS38558 at 10 mg/mL. Tray: Tray 355D3/ MAM738 +NADP, Puck: CPS5110_06, Cryo: Direct |
