8TBR
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM758
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | BRUKER D8 QUEST |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-06-26 |
Detector | Bruker PHOTON III |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 28.606, 66.332, 43.973 |
Unit cell angles | 90.00, 91.16, 90.00 |
Refinement procedure
Resolution | 24.200 - 1.750 |
R-factor | 0.163 |
Rwork | 0.161 |
R-free | 0.20370 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.067 |
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] | 43.950 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.118 | 1.404 |
Rmeas | 0.123 | 1.504 |
Rpim | 0.035 | 0.510 |
Total number of observations | 205983 | 7701 |
Number of reflections | 16609 | 911 |
<I/σ(I)> | 18.1 | 1.5 |
Completeness [%] | 99.9 | |
Redundancy | 12.4 | 8.5 |
CC(1/2) | 0.997 | 0.480 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | Morpheus E4: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Imidazole/MES, pH 6.5, 30 mM Diethylene glycol, 30 mM Triethyleneglycol, 30 mM Tetraethylene glycol and 30 mM Pentaethylene glycol. MyulA.01062.a.B13.PS38720 at 8.9 mg/mL. 2mM MAM758 and 2mM NADP added to the protein prior to crystallization. Plate 13387 well E4 drop 2, Cryo: direct |