7NOS

Crystal structure of Mycobacterium tuberculosis ArgF in complex with 4-bromo-6-(trifluoromethyl)-1H-benzo[d]imidazole.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	91.995, 143.606, 97.815
Unit cell angles	90.00, 117.48, 90.00

Refinement procedure

Resolution	53.910 - 1.770
R-factor	0.1709
Rwork	0.170
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p2g
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.610	81.610	1.860
High resolution limit [Å]	1.770	5.580	1.770
Rmerge	0.050	0.024	1.274
Rmeas	0.055	0.027	1.417
Rpim	0.024	0.011	0.610
Total number of observations	1170700	36149	168321
Number of reflections	219906	7090	32044
<I/σ(I)>	15.5	53.9	1.1
Completeness [%]	100.0	99.8	100
Redundancy	5.3	5.1	5.3
CC(1/2)	0.999	0.999	0.551

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	150 mM ammonium dihydrogen phosphate 10 mM praseodymium acetate