5SD0

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1225

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	PAD
Collection date	2017-05-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	29.480, 67.130, 72.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.144 - 1.750
R-factor	0.1497
Rwork	0.145
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.891
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2744)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.071	0.035	0.500
Rmeas	0.078	0.040	0.600
Total number of observations	87095
Number of reflections	15006	208	1043
<I/σ(I)>	15.95	34.95	2.35
Completeness [%]	99.6	99.5	96

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG4 F7 (291338f7): 200mM magnesium formate, 100mM MES:NaOH pH6.5, 25% (w/v) PEG4000, 10mg/mL protein conc., cryo 15% ethylene glycol, puck pwp0-15