6CKW

Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)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	2014-06-21
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	134.330, 134.330, 134.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.420 - 2.060
R-factor	0.16
Rwork	0.159
R-free	0.18700
RMSD bond length	0.010
RMSD bond angle	0.950
Data reduction software	PROCOR
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]	42.480	42.480	2.170
High resolution limit [Å]	2.060	6.520	2.060
Rmerge	0.040	0.022	0.115
Rmeas	0.041	0.022	0.119
Rpim	0.010	0.005	0.028
Total number of observations	455245
Number of reflections	24939	843	3584
<I/σ(I)>	58.3
Completeness [%]	100.0	99.6	100
Redundancy	18.3	16.9	18.1
CC(1/2)	1.000	1.000	0.998

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