6VS5

Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (fragment 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.458680
Spacegroup name	P 21 21 21
Unit cell lengths	61.477, 70.453, 71.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.227 - 1.758
R-factor	0.2029
Rwork	0.200
R-free	0.25560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1df7
RMSD bond length	0.008
RMSD bond angle	1.124
Data reduction software	SADABS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.720	46.720	1.790
High resolution limit [Å]	1.700	8.960	1.760
Rmerge	0.088	0.047	0.951
Rmeas	0.092	0.050	1.012
Rpim	0.026	0.015	0.337
Total number of observations		2929	14220
Number of reflections	31632	294	1652
<I/σ(I)>	19	49.9	2.2
Completeness [%]	99.6	99.6	93.8
Redundancy	11.8	10	8.6
CC(1/2)	0.999	0.998	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.6 M ammonium sulfate, 100 mM MES (2-(N-morpholino) ethanesulfonic acid), pH 6.5, 10 mM CoCl2