6CCQ

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol

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	2012-12-19
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	134.972, 134.972, 134.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.960 - 1.920
R-factor	0.189
Rwork	0.187
R-free	0.22100
RMSD bond length	0.010
RMSD bond angle	0.980
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]	38.960	38.960	2.020
High resolution limit [Å]	1.920	6.060	1.920
Rmerge	0.066	0.028	0.811
Rmeas	0.071	0.030	0.876
Rpim	0.026	0.011	0.328
Number of reflections	31472	1064	4550
<I/σ(I)>	16.4
Completeness [%]	100.0	99.6	100
Redundancy	7.2	6.9	7.1
CC(1/2)	0.999	0.999	0.814

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