7NNQ

Crystal structure of Mycobacterium tuberculosis ArgC in complex with nicotinamide adenine dinucleotide phosphate (NADP+)

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 EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	69.050, 133.830, 83.050
Unit cell angles	90.00, 109.39, 90.00

Refinement procedure

Resolution	46.673 - 1.730
R-factor	0.1829
Rwork	0.182
R-free	0.20770
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]	55.520	55.520	1.770
High resolution limit [Å]	1.730	7.740	1.730
Rmerge	0.056	0.029	1.461
Rmeas	0.062	0.032	1.610
Rpim	0.026	0.014	0.666
Total number of observations	804727	9285	58410
Number of reflections	145458	1698	10386
<I/σ(I)>	13.9	47.4	1
Completeness [%]	98.4	99.1	95.4
Redundancy	5.5	5.5	5.6
CC(1/2)	0.999	0.999	0.462

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 (PEGs 6K, 8K, 10K) 70 mM phosphate/citrate pH 5.6 20% glycerol