7NNZ

Crystal structure of Mycobacterium tuberculosis ArgF in complex with 5-methyl-4-phenylthiazol-2-amine.

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	2018-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	91.617, 143.002, 97.591
Unit cell angles	90.00, 117.58, 90.00

Refinement procedure

Resolution	48.960 - 1.680
R-factor	0.1676
Rwork	0.167
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p2g
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.200	81.200	1.770
High resolution limit [Å]	1.680	5.310	1.680
Rmerge	0.098	0.067	0.988
Rmeas	0.108	0.074	1.128
Rpim	0.047	0.031	0.530
Total number of observations	1305874	41210	162377
Number of reflections	252690	8075	36825
<I/σ(I)>	9.3	20.3	1.7
Completeness [%]	99.9	98.9	99.8
Redundancy	5.2	5.1	4.4
CC(1/2)	0.997	0.994	0.456

Crystallization Conditions

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