5BSM

Crystal structure of 4-coumarate:CoA ligase complexed with magnesium and Adenosine triphosphate

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 21 21 21
Unit cell lengths	91.357, 96.311, 122.573
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.320
R-factor	0.19
Rwork	0.187
R-free	0.24610
RMSD bond length	0.011
RMSD bond angle	1.546
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	2.400
High resolution limit [Å]	2.320	5.000	2.320
Rmerge	0.109	0.054	0.416
Total number of observations	265885
Number of reflections	46252
<I/σ(I)>	6.4
Completeness [%]	97.5	99.7	82.8
Redundancy	5.7	5.8	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		280	20% (w/v) Polyethylene glycol (PEG) 3350 and 0.2 M potassium nitrate