6CCS

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-(trifluoromethyl)-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	2012-08-21
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	134.993, 134.993, 134.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.690 - 2.060
R-factor	0.192
Rwork	0.191
R-free	0.21900
RMSD bond length	0.010
RMSD bond angle	1.030
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]	42.690	42.690	2.170
High resolution limit [Å]	2.060	6.520	2.060
Rmerge	0.088	0.044	0.654
Rmeas	0.099	0.050	0.737
Rpim	0.045	0.023	0.336
Total number of observations	114745	3763	17452
Number of reflections	24425	840	3683
<I/σ(I)>	10.7	30.3	2.1
Completeness [%]	96.5	98.3	100
Redundancy	4.7	4.5	4.7
CC(1/2)	0.997	0.997	0.797

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