7NNR

Crystal structure of Mycobacterium tuberculosis ArgC in complex with xanthene-9-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	C 1 2 1
Unit cell lengths	140.709, 78.227, 87.636
Unit cell angles	90.00, 127.51, 90.00

Refinement procedure

Resolution	40.570 - 1.700
R-factor	0.1521
Rwork	0.151
R-free	0.16750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i3a 2nqt
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.510	69.510	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.035	0.021	0.106
Rmeas	0.038	0.024	0.121
Rpim	0.017	0.011	0.058
Total number of observations	417201	2721	15597
Number of reflections	81979	587	3945
<I/σ(I)>	29.3	53.6	10.2
Completeness [%]	99.0	99.2	89.6
Redundancy	5.1	4.6	4
CC(1/2)	0.999	0.999	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Bis-Tris pH 5.5 17% PEG Smear High (PEGs 6K, 8K, 10K) 75 mM phosphate/citrate buffer pH 5.6