1KYW

Crystal Structure Analysis of Caffeic Acid/5-hydroxyferulic acid 3/5-O-methyltransferase in complex with 5-hydroxyconiferaldehyde

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-02-13
Detector	MARRESEARCH
Wavelength(s)	1.08
Spacegroup name	P 1 2 1
Unit cell lengths	104.473, 61.996, 112.213
Unit cell angles	90.00, 111.27, 90.00

Refinement procedure

Resolution	99.000 * - 2.400
R-factor	0.207
Rwork	0.207
R-free	0.25900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	partial seleno-methionine model of COMT (unpublished)
RMSD bond length	0.009
RMSD bond angle	22.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.000	2.420
High resolution limit [Å]	2.400	2.380
Rmerge	0.047 *	0.420 *
Total number of observations	207847 *
Number of reflections	53959 *
<I/σ(I)>		2
Completeness [%]	89.0 *	43 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	4 *	PEG 8000, calcium actetate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	HEPES-Na	25 (mM)	pH7.5
2	1	drop		100 (mM)
3	1	drop	dithiothreitol	1 (mM)
4	1	drop	protein	25 (mg/ml)
5	1	reservoir	PEG8000	12 (%(w/v))
6	1	reservoir	TAPS-Na+	0.05 (M)	pH8.5
7	1	reservoir	calcium acetate	0.25 (M)
8	1	reservoir	dithiothreitol	2. (mM)