7NOV

Crystal structure of Mycobacterium tuberculosis ArgF in complex with (4-methyl-3-nitrophenyl)boronic acid.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	92.256, 144.416, 97.347
Unit cell angles	90.00, 117.75, 90.00

Refinement procedure

Resolution	86.150 - 1.900
R-factor	0.1622
Rwork	0.161
R-free	0.18960
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]	86.150	86.150	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.061	0.045	0.352
Rmeas	0.067	0.050	0.406
Rpim	0.029	0.022	0.197
Total number of observations	840668	27790	80109
Number of reflections	170994	5681	20551
<I/σ(I)>	14.1	29.4	2.6
Completeness [%]	96.7	99.6	79.6
Redundancy	4.9	4.9	3.9
CC(1/2)	0.998	0.997	0.884

Crystallization Conditions

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