8OWP

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

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	2017-02-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	75.816, 76.409, 143.193
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.818 - 1.993
R-factor	0.2033
Rwork	0.199
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.163
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]	76.410	2.100
High resolution limit [Å]	1.990	1.990
Rmerge	0.102	0.840
Rmeas	0.110	0.906
Rpim	0.041	0.334
Total number of observations	387121	46982
Number of reflections	54112	6677
<I/σ(I)>	12.2	2.2
Completeness [%]	93.9
Redundancy	7.2	7
CC(1/2)	0.996	0.724

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