6UWQ

Crystal structure of dihydrofolate reductase from Mycobacterium ulcerans with SDDC-0001565 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	29.290, 70.750, 35.990
Unit cell angles	90.00, 110.99, 90.00

Refinement procedure

Resolution	35.380 - 1.500
R-factor	0.1358
Rwork	0.131
R-free	0.17880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1df7
RMSD bond length	0.005
RMSD bond angle	0.917
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (3602)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.036	0.030	0.328
Rmeas	0.042	0.035	0.386
Number of reflections	21600	258	1558
<I/σ(I)>	21.55	44.33	3.75
Completeness [%]	98.3	97.4	96.3
Redundancy	3.701	3.562	3.613
CC(1/2)	0.999	0.998	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	MyulA.01062.a.B13.PS38558 at 7.98mg/ml, incubated with 3 mM SDDC-0001565 and 3 mM NADP, mixed 1:1 with 100mM Bis-Tris:HCl pH6.5, 25% (w/v) PEG3350, 7.98mg/mL MyulA.01062.a.B13.PS38558. Tray: 311137d2, puck: sxq1-11, cryoprotected with 20% ethylene glycol