5SD2

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1236 (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	29.350, 67.340, 72.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.300 - 2.000
R-factor	0.157
Rwork	0.150
R-free	0.22380
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	0.130	0.058	0.581
Rmeas	0.146	0.067	0.657
Total number of observations	48685
Number of reflections	10101	133	736
<I/σ(I)>	9.38	22.04	2.75
Completeness [%]	98.8	92.4	99.3
CC(1/2)	0.993	0.992	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSGR1 B12 (291353b12): 100nN Tris:HCl pH8.5, 200mM MgCl2, 20% (w/v) PEG8000, 10mg/mL protein conc., cryo 15% ethylene glycol, puck pwp0-13