4QDF

Crystal structure of apo KshA5 and KshA1 in complex with 1,4-30Q-CoA from R. rhodochrous

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-24
Detector	Rayonix MX300HE CCD X-ray detector
Wavelength(s)	0.92
Spacegroup name	F 2 3
Unit cell lengths	273.680, 273.680, 273.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.420 - 2.430
R-factor	0.1865
Rwork	0.185
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.255
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.410	68.410	2.490
High resolution limit [Å]	2.430	11.110	2.430
Rmerge	0.176	0.015	0.015
Total number of observations		9714	64513
Number of reflections	64010
<I/σ(I)>	12.6	33.6	2
Completeness [%]	100.0	99.6	100
Redundancy	14.7	13.5	14.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	294	500 mM NaH2PO4, 125 mM K2HPO4, 4% PEG- 1000, 20 mM Tris, 100 mM phosphate-citrate , pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 294K