7KM7

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001914, tetragonal 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	P 41 2 2
Unit cell lengths	59.130, 59.130, 129.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.660 - 1.800
R-factor	0.1801
Rwork	0.177
R-free	0.20850
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	0.961
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	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.040	0.028	0.589
Rmeas	0.042	0.030	0.627
Number of reflections	22100	304	1611
<I/σ(I)>	28.13	59.68	3.49
Completeness [%]	99.7	92.4	99.3
Redundancy	9.298	7.207	8.336
CC(1/2)	1.000	0.999	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Morpheus screen condition b1: 10% (w/V) PEG 20,000, 20% (V/V) PEG MME 550: 30mM each sodium fluoride, sodium bromide, sodium iodide: 100m MES / imidazole HCl pH 6.5: MyulA.01062.a.B11.PS38525 at 12.52mg/ml + 2.5 mM NADP and SDDC-0001914 (bsi111353): tray 318485b1: cryo: direct: puck poq5-1