6CHQ

Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-14
Detector	DECTRIS PILATUS3 R 1M
Wavelength(s)	1.0
Spacegroup name	I 2 3
Unit cell lengths	134.189, 134.189, 134.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.430 - 1.790
R-factor	0.172
Rwork	0.171
R-free	0.19200
RMSD bond length	0.010
RMSD bond angle	1.010
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]	42.430	42.430	1.890
High resolution limit [Å]	1.790	5.660	1.790
Rmerge	0.048	0.026	0.462
Rmeas	0.050	0.027	0.475
Rpim	0.011	0.006	0.109
Total number of observations	752555
Number of reflections	37868	1274	5489
<I/σ(I)>	39.7
Completeness [%]	100.0	99.8	99.9
Redundancy	19.9	18.4	18.9
CC(1/2)	1.000	1.000	0.972

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