8OW5

Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 5-methoxy-1H-indole-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	76.734, 77.478, 144.804
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.310 - 2.840
R-factor	0.2224
Rwork	0.218
R-free	0.29520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.441
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]	77.480	2.990
High resolution limit [Å]	2.840	2.840
Rmerge	0.103	0.820
Rmeas	0.110	0.876
Rpim	0.039	0.305
Total number of observations	167266	24631
Number of reflections	21062	3019
<I/σ(I)>	15.9	2.4
Completeness [%]	100.0
Redundancy	7.9	8.2
CC(1/2)	0.999	0.790

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