8OWQ

Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(3,4-dihydroxyphenyl)-5-phenyl-1H-indol-3-yl)-2-oxoacetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	78.200, 78.472, 150.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.348 - 2.106
R-factor	0.2109
Rwork	0.207
R-free	0.25560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.008
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	150.060	2.220
High resolution limit [Å]	2.106	2.110
Rmerge	0.109	0.791
Rmeas	0.117	0.852
Rpim	0.042	0.312
Total number of observations		58720
Number of reflections	54197	7832
<I/σ(I)>	14.2	2.4
Completeness [%]	99.9
Redundancy	7.9	7.5
CC(1/2)	0.997	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	20% w/v PEG 8000 0.1M MES pH 6.0 0.2M calcium acetate