3A5R

Benzalacetone synthase from Rheum palmatum complexed with 4-coumaroyl-primed monoketide intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL24XU
Synchrotron site	SPring-8
Beamline	BL24XU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-11-29
Detector	RIGAKU RAXIS V
Wavelength(s)	0.82656
Spacegroup name	P 1 21 1
Unit cell lengths	54.622, 89.847, 81.100
Unit cell angles	90.00, 100.45, 90.00

Refinement procedure

Resolution	30.000 - 1.600
R-factor	0.197
Rwork	0.195
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a5q
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.660
High resolution limit [Å]	1.600	1.600
Number of reflections	100874
<I/σ(I)>	32.1	8.3
Completeness [%]	99.8	99.3
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	16% PEG8000, 0.1M sodium citrate, 0.15M potassium thiocyanate, Socking: 16% PEG8000, 0.1M sodium citrate, 0.15M potassium thiocyanate, 2mM 4-coumaroyl-CoA, pH5.6, VAPOR DIFFUSION, SITTING DROP, socking, temperature 293K