7NPH

Crystal structure of Mycobacterium tuberculosis ArgC in complex with 5-methoxy-1,3-benzoxazole-2-carboxylic acid

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	2019-06-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	84.290, 132.780, 122.818
Unit cell angles	90.00, 90.17, 90.00

Refinement procedure

Resolution	69.590 - 2.570
R-factor	0.2428
Rwork	0.239
R-free	0.31370
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 (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.593	69.590	2.640
High resolution limit [Å]	2.570	11.490	2.570
Rmerge	0.074	0.035	1.639
Rmeas	0.082	0.038	1.812
Rpim	0.034	0.016	0.761
Total number of observations		5440	34746
Number of reflections	86043	1016	6338
<I/σ(I)>	11	38.2	1
Completeness [%]	100.0	99	100
Redundancy	5.4	5.4	5.5
CC(1/2)	0.999	0.996	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Bis-Tris pH 7 17% PEG Smear High 70 mM phosphate/citrate pH 5.6 20% glycerol