8QIY

Structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with inhibitor

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	2021-01-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	76.307, 125.586, 119.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.210 - 1.515
Rwork	0.275
R-free	0.29930
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.210	1.600
High resolution limit [Å]	1.510	1.510
Rmerge	0.072	3.042
Rmeas	0.076	3.220
Rpim	0.025	1.048
Total number of observations	811948	119620
Number of reflections	88990	12895
<I/σ(I)>	14.1	0.7
Completeness [%]	100.0
Redundancy	9.1	9.3
CC(1/2)	0.999	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.2M Sodium bromide, 24% PEG3350, 0.1 M Bis-Tris propane pH 6.5