8F80
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM738
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] | 291 |
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 | 29.394, 70.749, 36.216 |
Unit cell angles | 90.00, 111.44, 90.00 |
Refinement procedure
Resolution | 21.640 - 1.100 |
R-factor | 0.1184 |
Rwork | 0.118 |
R-free | 0.13280 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.142 |
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] | 70.750 | 1.130 |
High resolution limit [Å] | 1.100 | 1.100 |
Rmerge | 0.032 | 0.213 |
Rmeas | 0.034 | 0.242 |
Rpim | 0.013 | 0.112 |
Total number of observations | 355439 | 14673 |
Number of reflections | 53850 | 3300 |
<I/σ(I)> | 25.7 | 5.8 |
Completeness [%] | 96.6 | |
Redundancy | 6.6 | 4.4 |
CC(1/2) | 1.000 | 0.958 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | Morpheus D3: 20%(v/v) Glycerol, 10% w/v PEG 4000, 100 mM Imidazole/MES, pH 6.5, 20 mM 1,6-Hexanediol, 20 mM 1-Butanol, 20 mM 1,2-Propanediol, 20 mM 2-Propanol, 20 mM 1,4-Butanediol and 20 mM 1,3-Propanediol, MyulA.01062.a.B13.PS38558 at 10 mg/mL. Tray: Tray 355D3/ MAM738 +NADP, Puck: CPS5110_06, Cryo: Direct |