6CCO

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-((1S,2S)-2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)cyclopentyl)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-05-13
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	134.763, 134.763, 134.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.900 - 1.820
R-factor	0.183
Rwork	0.182
R-free	0.21100
RMSD bond length	0.010
RMSD bond angle	0.970
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]	38.900	38.900	1.920
High resolution limit [Å]	1.820	5.760	1.820
Rmerge	0.059	0.022	0.786
Rmeas	0.064	0.024	0.849
Rpim	0.024	0.009	0.319
Number of reflections	36439	1219	5286
<I/σ(I)>	18.9
Completeness [%]	100.0	99.4	100
Redundancy	7.2	7	7.1
CC(1/2)	0.999	1.000	0.813

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