8F82

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM845

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]	100
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	28.666, 66.739, 44.025
Unit cell angles	90.00, 90.48, 90.00

Refinement procedure

Resolution	44.020 - 1.200
R-factor	0.1434
Rwork	0.142
R-free	0.16370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.962
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	1.230
High resolution limit [Å]	1.200	1.200
Rmerge	0.028	0.128
Rmeas	0.031	0.161
Rpim	0.015	0.096
Total number of observations	193506	4307
Number of reflections	47045	1711
<I/σ(I)>	28.8	7
Completeness [%]	91.0
Redundancy	4.1	2.5
CC(1/2)	0.999	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus B4: 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 NaF, 30 mM NaBr and 30 mM NaI, MyulA.01062.a.B13.PS38558 at 10 mg/mL. Tray: Tray358B4 MAM777, Puck: PUCK HR00407 pin15, Cryo: Direct