6CHM

Phosphopantetheine adenylyltransferase (CoaD) in complex with N-(2-(5-methoxy-1H-indol-3-yl)ethyl)pivalamide

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	2012-08-28
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	135.386, 135.386, 135.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.890 - 2.280
R-factor	0.199
Rwork	0.198
R-free	0.22000
RMSD bond length	0.010
RMSD bond angle	1.030
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]	39.080	39.080	2.400
High resolution limit [Å]	2.280	7.210	2.280
Rmerge	0.052	0.018	0.318
Rmeas	0.058	0.020	0.358
Rpim	0.026	0.009	0.163
Number of reflections	18932	613	2746
<I/σ(I)>	19.8
Completeness [%]	99.8	96.8	99.9
Redundancy	4.8	4.7	4.7
CC(1/2)	0.999	0.999	0.954

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