6CHN

Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate

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	2013-12-17
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	134.804, 134.804, 134.804
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.150 - 2.030
R-factor	0.165
Rwork	0.163
R-free	0.19900
Data reduction software	X-Area
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.630	42.630	2.140
High resolution limit [Å]	2.030	6.420	2.030
Rmerge	0.043	0.024	0.151
Rmeas	0.045	0.025	0.159
Rpim	0.014	0.008	0.050
Total number of observations	271760
Number of reflections	26447	893	3840
<I/σ(I)>	39.4
Completeness [%]	99.9	99.6	99.3
Redundancy	10.3	9.7	10.1
CC(1/2)	1.000	1.000	0.993

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