3A9U

Crystal structures and enzymatic mechanisms of a Populus tomentosa 4-coumarate--CoA ligase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	90
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	51.738, 78.739, 118.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.400
Rwork	0.192
R-free	0.24300
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.360
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.480
High resolution limit [Å]	2.400	2.400
Number of reflections	19643
<I/σ(I)>	38.1	8.3
Completeness [%]	97.0	87.2
Redundancy	12.9	12.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	298	Protein solution: 50mM Tris pH 7.5, 10%(v/v) glycerol, 0.1M NaCl, 2mM DTT, 1mM EDTA, precipitate solution: 50mM CAPSO pH 9.8, 35%(w/v) PEG8000, 0.25M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	9	298	Protein solution: 50mM Tris pH 7.5, 10%(v/v) glycerol, 0.1M NaCl, 2mM DTT, 1mM EDTA, precipitate solution: 50mM CAPSO pH 9.8, 35%(w/v) PEG8000, 0.25M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 298K