5BST

Crystal structure of 4-coumarate:CoA ligase complexed with coumaroyl 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)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	81.830, 81.830, 180.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.610
R-factor	0.1999
Rwork	0.199
R-free	0.21460
RMSD bond length	0.005
RMSD bond angle	1.104
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	1.670
High resolution limit [Å]	1.610	3.470	1.610
Rmerge	0.082	0.054	0.435
Total number of observations	1259529
Number of reflections	79566
<I/σ(I)>	9.5
Completeness [%]	99.0	99.6	98.1
Redundancy	15.8	15.3	13.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	280	14.4% (w/v) PEG 8000, 0.08 M sodium cacodylate pH 6.5, 0.16 M calcium acetate, and 20% (v/v) glycerol