8OWR

Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(3,4-dihydroxyphenyl)-5-(3-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	2018-01-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	76.546, 77.172, 149.182
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.591 - 2.439
R-factor	0.218
Rwork	0.214
R-free	0.28360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.097
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_2947: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.591	2.570
High resolution limit [Å]	2.439	2.440
Rmerge	0.244	0.855
Rmeas	0.253	0.912
Rpim	0.067	0.316
Total number of observations		39803
Number of reflections	33723	4856
<I/σ(I)>	12.5	2.4
Completeness [%]	100.0
Redundancy	13.7	8.2
CC(1/2)	0.996	0.781

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