7K69

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001574

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	28.710, 67.070, 44.110
Unit cell angles	90.00, 91.34, 90.00

Refinement procedure

Resolution	44.100 - 1.600
R-factor	0.1637
Rwork	0.161
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NAD and P218-bound structure PDB entry 6uww
RMSD bond length	0.009
RMSD bond angle	1.131
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	0.030	0.023	0.225
Rmeas	0.033	0.024	0.254
Number of reflections	20986	256	1274
<I/σ(I)>	35.22	101.65	6.44
Completeness [%]	95.0	99.6	80
Redundancy	6.326	10.434	4.205
CC(1/2)	1.000	1.000	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Morpheus screen, condition D2: 112.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD: 20mM of each sodium L-glutamate, DL-alanine, glycine, DL-lysine HCl, DL-serine: 100mM MES/imidazole pH 6.5: MyulA.01062.a.B12.PS38539 and 15.75mg/ml + 2.5mM NADP and 4mM SDDC compound SDDC-0001574: tray: 317895h4: cryo: direct: puck: xhf8-3