6MK2

Crystal structure of Coleus blumei rosmarinic acid synthase (RAS) in complex with 4-coumaroyl-(R)-3-(4-hydroxyphenyl)lactate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	80
Detector technology	CCD
Collection date	2012-09-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.99998
Spacegroup name	C 1 2 1
Unit cell lengths	89.900, 76.320, 68.050
Unit cell angles	90.00, 94.47, 90.00

Refinement procedure

Resolution	45.277 - 3.350
R-factor	0.2819
Rwork	0.277
R-free	0.32860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.351
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.280	3.530
High resolution limit [Å]	3.350	3.350
Rmerge	0.143	0.561
Number of reflections	6696	978
<I/σ(I)>	7
Completeness [%]	99.7	99.9
Redundancy	3.7	3.8
CC(1/2)	0.982	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277.15	2 microliters of 10 mg/mL protein was mixed with 1 microliter of a reservoir solution containing 0.2 M magnesium chloride, 0.1 M sodium TAPS (pH 8.5), 21% PEG 8000, and 15 mM 4-coumaroyl-(R)-3-(4-hydroxyphenyl)lactate