6CHO

Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

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	2013-09-26
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	134.587, 134.587, 134.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.190 - 1.850
R-factor	0.172
Rwork	0.171
R-free	0.20300
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.850	38.850	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge	0.038	0.019	0.222
Rmeas	0.042	0.021	0.244
Rpim	0.017	0.009	0.101
Total number of observations	207205
Number of reflections	34593	1143	4997
<I/σ(I)>	31.2
Completeness [%]	99.9	98.7	99.6
Redundancy	6	5.7	5.8
CC(1/2)	1.000	1.000	0.983

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