6VV6

Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB113

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	2017-03-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.48
Spacegroup name	P 21 21 21
Unit cell lengths	60.681, 71.812, 72.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.349 - 2.235
R-factor	0.1882
Rwork	0.180
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1df7
RMSD bond length	0.009
RMSD bond angle	1.128
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.860	46.411	2.360
High resolution limit [Å]	2.235	7.070	2.235
Rmerge		0.181	0.883
Rmeas	0.270	0.190	0.925
Rpim	0.076	0.054	0.272
Number of reflections	15797	582	2223
<I/σ(I)>	6.7	2.9	0.8
Completeness [%]	99.8	99.7	98.4
Redundancy	12.7	12.2	11.1

Crystallization Conditions

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