5SD1

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1235 (enantiomer)

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	2017-05-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	29.450, 67.320, 72.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.150 - 2.000
R-factor	0.1541
Rwork	0.148
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.107	0.071	0.391
Rmeas	0.118	0.081	0.456
Total number of observations	54263
Number of reflections	10105	142	649
<I/σ(I)>	11.01	20.28	3.27
Completeness [%]	98.6	98.6	87.2
CC(1/2)	0.994	0.987	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG2 B6 (291345b6): 200mM sodium formate, 20% (w/v) PEG3350, 10mg/mL protein conc., cryo 15% ethylene glycol, puck pwp0-10