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]	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	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