7NPJ

Crystal structure of Mycobacterium tuberculosis ArgC in complex with 6-phenoxy-3-pyridinamine

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	84.340, 132.813, 122.819
Unit cell angles	90.00, 90.12, 90.00

Refinement procedure

Resolution	69.590 - 2.810
R-factor	0.2417
Rwork	0.237
R-free	0.32460
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]	71.240	71.240	2.880
High resolution limit [Å]	2.810	12.570	2.810
Rmerge	0.127	0.061	1.813
Rmeas	0.140	0.068	2.006
Rpim	0.059	0.029	0.842
Total number of observations	353903	4126	26408
Number of reflections	65900	776	4807
<I/σ(I)>	6.9	15.8	1
Completeness [%]	99.9	99.7	100
Redundancy	5.4	5.3	5.5
CC(1/2)	0.993	0.976	0.321

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