5O0F

Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-(indol-3-yl)propanoic acid (Fragment 5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9173
Spacegroup name	C 2 2 21
Unit cell lengths	76.073, 125.239, 118.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.230 - 1.704
R-factor	0.2032
Rwork	0.202
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o06
RMSD bond length	0.007
RMSD bond angle	1.016
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.230	59.230	1.970
High resolution limit [Å]	1.700	3.410	1.700
Rmerge	0.062	0.033	0.553
Rmeas	0.064	0.034	0.574
Rpim	0.018	0.010	0.155
Number of reflections	61858
<I/σ(I)>	23.4
Completeness [%]	99.8	99.9	99.6
Redundancy	13.3	12.6	13.5
CC(1/2)	1.000	0.999	0.968

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