6CCK

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-24
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	I 2 3
Unit cell lengths	135.050, 135.050, 135.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.710 - 1.610
R-factor	0.177
Rwork	0.176
R-free	0.19800
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.710	42.710	1.690
High resolution limit [Å]	1.610	5.080	1.610
Rmerge	0.062	0.025	0.720
Rmeas	0.065	0.026	0.760
Rpim	0.021	0.008	0.242
Total number of observations	505615
Number of reflections	53106	1762	7736
<I/σ(I)>	17.4
Completeness [%]	100.0	99.6	100
Redundancy	9.5	9.4	9.8
CC(1/2)	1.000	1.000	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide