8F81

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM777

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	291
Detector technology	PIXEL
Collection date	2022-09-22
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	29.336, 70.622, 36.139
Unit cell angles	90.00, 111.46, 90.00

Refinement procedure

Resolution	35.310 - 1.300
R-factor	0.1411
Rwork	0.140
R-free	0.17210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.878
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]	70.620	1.330
High resolution limit [Å]	1.300	1.300
Rmerge	0.038	0.533
Rmeas	0.043	0.605
Rpim	0.019	0.281
Total number of observations	155673	8898
Number of reflections	32061	2057
<I/σ(I)>	20	2.6
Completeness [%]	95.4
Redundancy	4.9	4.3
CC(1/2)	0.999	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	20%(v/v) PEG 500 MME, 10%(w/v) PEG 20000, 100 mM HEPES/MOPS, pH 7.5, 20 mM D-Glucose, 20 mM D-Mannose, 20 mM D-Galactose, 20 mM L-Fucose, 20 mM D-Xylose and 20 mM N-Acetyl-D-Glucosamine, MyulA.01062.a.B13.PS38558 at 10 mg/mL. Tray: Tray358B4 MAM777, Puck: PUCK HR00407 pin15, Cryo: Direct