8F84

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM787

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	28.698, 66.374, 44.146
Unit cell angles	90.00, 91.44, 90.00

Refinement procedure

Resolution	23.780 - 1.100
R-factor	0.1263
Rwork	0.125
R-free	0.14400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.053
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]	44.130	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.024	0.236
Rmeas	0.026	0.269
Rpim	0.010	0.125
Total number of observations	433825	10791
Number of reflections	65812	2486
<I/σ(I)>	30.2	5.2
Completeness [%]	98.3
Redundancy	6.6	4.3
CC(1/2)	1.000	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus F4: 12.5% PDB 1000, 12.5% PEG 3350, 12.5% MPD 0.02M of each monosaccharide (d-glucose, d-mannose, d-galactose, l-fucose, d-xylose, N-acetyld-glucosamine), 0.1M MES/imidazole pH 6.5 , MyulA.01062.a.B13.PS38558 at 10 mg/mL. Tray: Tray 355D3/ MAM738 +NADP, Puck: CPS5110_06, Cryo: Direct