3C1O

The multiple phenylpropene synthases in both Clarkia breweri and Petunia hybrida represent two distinct lineages

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-02
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	67.330, 87.381, 51.545
Unit cell angles	90.00, 101.33, 90.00

Refinement procedure

Resolution	33.900 - 1.800
Rwork	0.186
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.330
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.572	50.570	1.900
High resolution limit [Å]	1.434	5.690	1.800
Rmerge	0.087	0.034	0.401
Total number of observations		3533	13000
Number of reflections	26859
<I/σ(I)>	6.5	15.7	1.8
Completeness [%]	99.0	99.9	93.2
Redundancy	3.8	4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	277	0.1 M sodium citrate, 20% (w/v) PEG 4000, 20% (v/v) isopropanol, 2 mM dithiothreitol, 5 mM NADP+, pH 5.4, vapor diffusion, hanging drop, temperature 277K