6VV9

Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB300

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.45
Spacegroup name	P 21 21 21
Unit cell lengths	61.180, 70.873, 72.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.963 - 2.180
R-factor	0.2164
Rwork	0.208
R-free	0.24660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1df7
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.640	46.640	2.250
High resolution limit [Å]	2.180	8.990	2.180
Rmerge	0.140	0.059	1.118
Rmeas	0.148	0.063	1.183
Rpim	0.048	0.022	0.378
Total number of observations	152267	2306	13505
Number of reflections	16930	286	1433
<I/σ(I)>	11	28.4	2
Completeness [%]	99.9	97.9	100
Redundancy	9	8.1	9.4
CC(1/2)	0.997	0.998	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	1.6 M ammonium sulfate, 100 mM MES (2-(N-morpholino) ethanesulfonic acid), pH 6.5, 10 mM CoCl2