5BSW

Crystal structure of 4-coumarate:CoA ligase delta-V341 mutant 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)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	93.276, 97.186, 124.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.100
R-factor	0.1992
Rwork	0.197
R-free	0.24640
RMSD bond length	0.011
RMSD bond angle	1.362
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.099	0.034	0.469
Total number of observations	533741
Number of reflections	65538
<I/σ(I)>	6.5
Completeness [%]	97.9	99.9	86
Redundancy	8.1	8.3	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	280	AMP-CoA complex (DV341 mutant): 25% (w/v) PEG 3350, 0.2 M ammonium acetate, 0.1 M Tris pH 8.5