6VVB

Mycobacterium tuberculosis dihydrofolate reductase in complex with 6-methyl-5-(4-phenylthiazol-2-yl)-2- (trifluoromethyl)nicotinic acid (fragment 10)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-20
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97950
Spacegroup name	C 1 2 1
Unit cell lengths	67.860, 73.730, 36.780
Unit cell angles	90.00, 99.89, 90.00

Refinement procedure

Resolution	27.616 - 1.450
R-factor	0.1489
Rwork	0.147
R-free	0.17960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1df7
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.200	31.200	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.067	0.076	0.506
Rmeas	0.073	0.085	0.548
Rpim	0.028	0.036	0.208
Total number of observations	191518	698	8910
Number of reflections	27836	133	1303
<I/σ(I)>	15.3	26.6	3.5
Completeness [%]	88.1	64.2	81
Redundancy	6.9	5.2	6.8
CC(1/2)	0.998	0.991	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	8% PEG 4000