7KI8

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001580

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	2020-10-01
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	29.460, 70.860, 36.160
Unit cell angles	90.00, 111.41, 90.00

Refinement procedure

Resolution	33.660 - 1.250
R-factor	0.134
Rwork	0.133
R-free	0.15860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NAD and P218-bound structure PDB entry 6uww
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19rc2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.660	33.660	1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.056	0.038	0.424
Rmeas	0.066	0.045	0.522
Total number of observations	138500
Number of reflections	38062	448	2775
<I/σ(I)>	12.65	29.45	2.38
Completeness [%]	99.5	98.2	97.8
Redundancy	3.639	3.596	2.956
CC(1/2)	0.998	0.996	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Microlytic Morpheus screen, condition A5: 10% (w/V) PEG 20000, 20% (v/v) PEG MME 550: 30mM each MgCl2, CaCl2: 100mM MES / imidazole pH 6.5: MyulA.01062.a.B13.PS38558 at 7.98mg/ml + 2.5mM NADP + 2.5mM SDDC-0001580): tray 318200 A1: cryo: direct: puck ucx6-1