7NOR

Crystal structure of Mycobacterium tuberculosis ArgF in complex with 2-fluoro-4-hydroxybenzonitrile.

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	91.453, 142.734, 97.697
Unit cell angles	90.00, 117.50, 90.00

Refinement procedure

Resolution	46.080 - 1.590
R-factor	0.1677
Rwork	0.167
R-free	0.18610
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]	81.120	81.120	1.680
High resolution limit [Å]	1.590	5.040	1.590
Rmerge	0.058	0.034	1.241
Rmeas	0.064	0.037	1.402
Rpim	0.027	0.016	0.638
Total number of observations	1416962	49105	114917
Number of reflections	271697	9392	26818
<I/σ(I)>	13	40.6	0.9
Completeness [%]	92.2	99	62.3
Redundancy	5.2	5.2	4.3
CC(1/2)	0.999	0.998	0.427

Crystallization Conditions

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