8QJ8

Structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with inhibitor

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	2017-03-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	76.723, 125.993, 118.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.984 - 1.538
R-factor	0.2109
Rwork	0.210
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.001
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.530	1.620
High resolution limit [Å]	1.538	1.540
Rmerge	0.057	0.888
Rmeas	0.061	0.954
Rpim	0.022	0.344
Total number of observations		94451
Number of reflections	85408	12304
<I/σ(I)>	17.9	2.6
Completeness [%]	100.0
Redundancy	7.7	7.7
CC(1/2)	0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.2M Sodium bromide, PEG3350, 0.1M Bis-Tris propane pH 6.5