8QIX

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	2020-01-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9121
Spacegroup name	C 2 2 21
Unit cell lengths	75.443, 124.053, 118.267
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.459 - 1.579
R-factor	0.2122
Rwork	0.211
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.025
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]	64.460	1.660
High resolution limit [Å]	1.579	1.580
Rmerge	0.098	3.286
Rmeas	0.103	3.454
Rpim	0.032	1.059
Total number of observations		115533
Number of reflections	76170	10995
<I/σ(I)>	14.7	0.8
Completeness [%]	100.0
Redundancy	10.4	10.5
CC(1/2)	0.999	0.372

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.2 M Sodium bromide, 24% PEG3350, 0.1 M Bis-Tris propane pH 7.5