6CHP

Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)amino)ethyl)benzyl)piperidine-1-carboxylate

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	CCD
Collection date	2014-01-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	I 2 3
Unit cell lengths	135.634, 135.634, 135.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.920 - 1.940
R-factor	0.169
Rwork	0.168
R-free	0.19700
RMSD bond length	0.010
RMSD bond angle	0.940
Data reduction software	X-Area
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]	42.890	42.890	2.040
High resolution limit [Å]	1.940	6.120	1.940
Rmerge	0.055	0.028	0.206
Rmeas	0.058	0.029	0.216
Rpim	0.018	0.009	0.065
Total number of observations	334792
Number of reflections	30962	1040	4477
<I/σ(I)>	27.2
Completeness [%]	100.0	98.9	100
Redundancy	10.8	10.2	10.8
CC(1/2)	0.999	0.999	0.990

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