5BSR

Crystal structure of 4-coumarate:CoA ligase complexed with adenosine monophosphate and Coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-15
Detector	MAR CCD 130 mm
Wavelength(s)	0.97621
Spacegroup name	P 21 21 21
Unit cell lengths	69.898, 82.092, 97.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.500
R-factor	0.1891
Rwork	0.188
R-free	0.21160
RMSD bond length	0.005
RMSD bond angle	1.262
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.065	0.042	0.493
Total number of observations	725691
Number of reflections	87642
<I/σ(I)>	11.7
Completeness [%]	96.9	99.7	76.2
Redundancy	8.3	8.9	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	280	25% (w/v) PEG 3350, 0.2 M ammonium acetate, 0.1 M Tris pH 8.5