6CCM

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9774
Spacegroup name	I 2 3
Unit cell lengths	135.533, 135.533, 135.533
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.220 - 1.790
R-factor	0.171
Rwork	0.169
R-free	0.20200
RMSD bond length	0.010
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.220	36.220	1.890
High resolution limit [Å]	1.790	5.660	1.790
Rmerge	0.063	0.025	0.683
Rmeas	0.069	0.028	0.747
Rpim	0.028	0.011	0.299
Total number of observations	237032
Number of reflections	38908	1303	5648
<I/σ(I)>	16.3
Completeness [%]	99.5	99.2	100
Redundancy	6.1	5.9	6.2
CC(1/2)	0.999	1.000	0.820

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