7K68

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001565

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-01
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	28.810, 66.480, 44.300
Unit cell angles	90.00, 92.01, 90.00

Refinement procedure

Resolution	44.270 - 1.450
R-factor	0.1289
Rwork	0.127
R-free	0.15850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NAD and P218-bound structure PDB entry 6uww
RMSD bond length	0.008
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	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.026	0.019	0.182
Rmeas	0.028	0.020	0.222
Number of reflections	29111	348	1987
<I/σ(I)>	34.44	115.71	5.25
Completeness [%]	98.4	99.7	91.6
Redundancy	5.017	10.483	2.561
CC(1/2)	1.000	1.000	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Morpheus screen, condition D2: 10% w/v PEG 8000, 20% v/v ethylene glycol: 20mM of each 1,6-hexanediol, 1-butanol, (RS)-1,2- propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol: 100mM MES/imidazole pH 6.5: MyulA.01062.a.B12.PS38539 and 15.75mg/ml + 2.5mM NADP and 4mM SDDC compound SDDC-0001565: tray: 317892d2: cryo: direct: puck: xhf8-2