4TTQ

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

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	2014-05-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 2
Unit cell lengths	82.369, 36.210, 82.092
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.148 - 2.200
R-factor	0.1924
Rwork	0.189
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ttr
RMSD bond length	0.015
RMSD bond angle	1.611
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.108	0.494
Number of reflections	12675
<I/σ(I)>	12	2.5
Completeness [%]	96.4	94.6
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	285	0.1M Sodium citrate (pH 5.6), 12%(w/v) PEG4000, 18%(v/v) 2-propanol