7NNI

Crystal structure of Mycobacterium tuberculosis ArgC apoenzyme

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	2019-04-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9688
Spacegroup name	C 1 2 1
Unit cell lengths	140.688, 77.991, 88.292
Unit cell angles	90.00, 127.52, 90.00

Refinement procedure

Resolution	68.450 - 1.544
R-factor	0.1857
Rwork	0.185
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i3a 2nqt
Data reduction software	autoPROC
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]	68.454	68.450	1.630
High resolution limit [Å]	1.540	4.880	1.540
Rmerge	0.204	0.126	1.466
Rmeas	0.229	0.140	1.654
Rpim	0.101	0.060	0.752
Total number of observations		16789	74721
Number of reflections	110883	3606	16103
<I/σ(I)>	5.4	11.7	1.3
Completeness [%]	99.9	99.8	99.9
Redundancy	4.9	4.7	4.6
CC(1/2)	0.986	0.982	0.465

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