5O0D

Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Phenoxymandelic acid (Fragment 4)

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	75.913, 125.192, 119.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.596 - 1.539
R-factor	0.2012
Rwork	0.200
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o06
RMSD bond length	0.007
RMSD bond angle	1.056
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]	119.140	119.140	1.620
High resolution limit [Å]	1.539	4.870	1.540
Rmerge	0.146	0.131	1.269
Rmeas	0.156	0.141	1.359
Rpim	0.056	0.051	0.483
Number of reflections	84215
<I/σ(I)>	9
Completeness [%]	100.0	99.9	100
Redundancy	7.8	7.2	7.7
CC(1/2)	0.992	0.984	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	200mM Sodium Bromide 20-25% PEG 3350 0.1M Bis-Tris propane