6TGV

Crystal structure of Mycobacterium smegmatis CoaBC in complex with CTP and FMN

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	2019-07-21
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9762
Spacegroup name	H 3 2
Unit cell lengths	195.132, 195.132, 373.725
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.669 - 2.500
R-factor	0.2058
Rwork	0.204
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.800	81.800	2.560
High resolution limit [Å]	2.499	11.180	2.500
Rmerge	0.096	0.045	3.124
Rmeas	0.099	0.047	3.269
Rpim	0.026	0.013	0.948
Total number of observations		15007	83396
Number of reflections	94420	1102	6905
<I/σ(I)>	14.3	40.2	1.2
Completeness [%]	100.0	96	100
Redundancy	15	13.6	12.1
CC(1/2)	0.999	0.999	0.435

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M BisTris pH 6.5 (5.5-6.5) 0.8 M 1,6-haxanediol (0.7-1.2M) 10 mM Cobalt chloride 10 mM Magnesium chloride 3 mM CTP