8QID

Structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	C 2 2 21
Unit cell lengths	76.281, 125.363, 119.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.681 - 1.730
Rwork	0.214
R-free	0.24360
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]	119.060	1.820
High resolution limit [Å]	1.730	1.730
Rmerge	0.238	1.005
Rmeas	0.255	1.073
Rpim	0.089	0.372
Total number of observations	470553	68378
Number of reflections	60242	8726
<I/σ(I)>	6.2	2.3
Completeness [%]	100.0
Redundancy	7.8	7.8
CC(1/2)	0.979	0.762

Crystallization Conditions

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