6CCN

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	I 2 3
Unit cell lengths	135.060, 135.060, 135.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.710 - 1.870
R-factor	0.181
Rwork	0.180
R-free	0.19600
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]	42.710	42.710	1.970
High resolution limit [Å]	1.870	5.920	1.870
Rmerge	0.078	0.030	1.204
Rmeas	0.082	0.031	1.269
Rpim	0.023	0.009	0.387
Total number of observations	355493
Number of reflections	28841	1137	2052
<I/σ(I)>	19.5
Completeness [%]	85.4	99.7	42.2
Redundancy	12.3	12.3	9.5
CC(1/2)	0.999	1.000	0.705

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