7NOT

Crystal structure of Mycobacterium tuberculosis ArgC in complex with nicotinamide adenine dinucleotide phosphate (NADP+) and 5-Methoxy-3-indoleacetic 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	83.400, 132.000, 124.550
Unit cell angles	90.00, 97.06, 90.00

Refinement procedure

Resolution	58.436 - 2.540
R-factor	0.2053
Rwork	0.202
R-free	0.27760
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]	63.910	63.910	2.610
High resolution limit [Å]	2.540	11.360	2.540
Rmerge	0.235	0.055	2.353
Rmeas	0.260	0.062	2.598
Rpim	0.110	0.027	1.082
Total number of observations	463192	5190	36392
Number of reflections	87548	993	6486
<I/σ(I)>	7.3	26.1	0.8
Completeness [%]	99.3	96.6	99.9
Redundancy	5.3	5.2	5.6
CC(1/2)	0.986	0.990	0.317

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