8OWB

Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(5-bromo-1-(4-hydroxyphenyl)-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	2016-12-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	75.877, 76.828, 144.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.160 - 2.250
R-factor	0.2092
Rwork	0.207
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.115
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	144.330	2.390
High resolution limit [Å]	2.250	2.250
Rmerge	0.114	0.800
Rmeas	0.124	0.870
Rpim	0.048	0.338
Total number of observations	262162	41095
Number of reflections	39973	6348
<I/σ(I)>	13.1	2.3
Completeness [%]	98.4
Redundancy	6.6	6.5
CC(1/2)	0.998	0.648

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