7K6A

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001575

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-02
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	28.870, 66.650, 44.290
Unit cell angles	90.00, 91.80, 90.00

Refinement procedure

Resolution	44.270 - 1.600
R-factor	0.1494
Rwork	0.146
R-free	0.17840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NAD and P218-bound structure PDB entry 6uww
RMSD bond length	0.007
RMSD bond angle	1.084
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.047	0.027	0.400
Rmeas	0.051	0.028	0.464
Number of reflections	21861	260	1524
<I/σ(I)>	25.21	86.34	3.62
Completeness [%]	98.6	100	94.6
Redundancy	6.162	10.292	3.696
CC(1/2)	0.999	1.000	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Morpheus screen, condition F2: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD: 20mM of each D-glucose, D-mannose, D-galactose, L-fucose, D-xylose, N-acetyl-D-glucosamine: 100mM MES/imidazole pH 6.5: MyulA.01062.a.B12.PS38539 and 15.75mg/ml + 2.5mM NADP and 4mM SDDC compound SDDC-0001575: tray: 317893F2: cryo: direct: puck: xhf8-7