4TTR

Crystal structure of Legionella pneumophila dephospho-CoA kinase in complex with Bu2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97907
Spacegroup name	P 21 21 2
Unit cell lengths	36.290, 82.200, 81.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.721 - 2.100
R-factor	0.19
Rwork	0.188
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jjv
RMSD bond length	0.004
RMSD bond angle	0.764
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.760	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.113	0.467
Number of reflections	12710
<I/σ(I)>	13.9	4.6
Completeness [%]	84.9	82.4
Redundancy	8.2	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		285	0.23 M ammonium citrate dibasic, 17.5%(w/v) PEG 3350, 0.01 M ATP, 5%(v/v) 1,3-butanediol