7KM8

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001914, orthorhombic crystal from

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-10-22
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	I 21 21 21
Unit cell lengths	78.030, 82.790, 133.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.110 - 1.550
R-factor	0.1568
Rwork	0.156
R-free	0.17780
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	0.976
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19rc4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.063	0.028	0.583
Rmeas	0.069	0.031	0.638
Number of reflections	62683	776	4627
<I/σ(I)>	17.91	46.08	3.24
Completeness [%]	99.9	97.2	100
Redundancy	6.121	5.549	6.093
CC(1/2)	0.999	0.999	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	Morpheus screen condition a9: 10% (w/V) PEG 20,000, 20% (V/V) PEG MME 550: 30mM each magnesium chloride, calcium chloride: 100m bicine / trizma base HCl pH 7.5: MyulA.01062.a.B13.PS38588 at 7.98mg/mll + 2.5 mM NADP and SDDC-0001914 (bsi111353): tray 318487a9: cryo: direct: puck poq5-9