5BSV

Crystal structure of 4-coumarate:CoA ligase complexed with feruloyl adenylate

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)	0.97947
Spacegroup name	P 41 21 2
Unit cell lengths	82.441, 82.441, 181.322
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.700
R-factor	0.1903
Rwork	0.189
R-free	0.20590
RMSD bond length	0.008
RMSD bond angle	1.166
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0056)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.077	0.051	0.499
Total number of observations	498995
Number of reflections	69481
<I/σ(I)>	11.1
Completeness [%]	99.6	97.8	99.8
Redundancy	7.2	6.9	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	280	25.5% w/v PEG 8000, 0.085 M sodium cacodylate pH 6.5, 0.17 M sodium acetate, and 15% (v/v) glycerol