5O0B

Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Bromo-1H-indazole-5-carboxylic acid (Fragment 2)

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	76.069, 125.171, 119.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.718 - 1.735
R-factor	0.1991
Rwork	0.198
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o06
RMSD bond length	0.007
RMSD bond angle	1.028
Data reduction software	XDS
Data scaling software	Aimless (0.5.26)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.010	65.010	1.830
High resolution limit [Å]	1.730	5.490	1.730
Rmerge	0.217	0.170	1.272
Rmeas	0.233	0.183	1.364
Rpim	0.083	0.066	0.487
Total number of observations	457527
Number of reflections	59232
<I/σ(I)>	7.7
Completeness [%]	100.0	99.9	100
Redundancy	7.7	7.2	7.7
CC(1/2)	0.987	0.980	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	200mM Sodium bromide 20-25% PEG3350 0.1MBis-Tris propane