6CHL

Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile

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	2013-04-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	134.837, 134.837, 134.837
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.920 - 2.200
R-factor	0.188
Rwork	0.187
R-free	0.21800
RMSD bond length	0.010
RMSD bond angle	1.000
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]	42.640	42.640	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.044	0.020	0.188
Rmeas	0.050	0.023	0.213
Rpim	0.023	0.011	0.099
Number of reflections	20787	708	2984
<I/σ(I)>	21.7
Completeness [%]	99.8	99	99.4
Redundancy	4.7	4.4	4.5
CC(1/2)	0.999	0.999	0.974

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