6CCL

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine

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	135.050, 135.050, 135.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.850 - 1.770
R-factor	0.166
Rwork	0.164
R-free	0.20200
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.090	36.090	1.870
High resolution limit [Å]	1.770	5.600	1.770
Rmerge	0.067	0.022	0.671
Rmeas	0.074	0.024	0.733
Rpim	0.029	0.009	0.293
Total number of observations	244099
Number of reflections	39709	1322	5737
<I/σ(I)>	16.3
Completeness [%]	99.9	99.2	100
Redundancy	6.1	6	6.2
CC(1/2)	0.999	1.000	0.815

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