3P9K

Crystal structure of perennial ryegrass LpOMT1 complexed with S-adenosyl-L-homocysteine and coniferaldehyde

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	2008-11-08
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	95.375, 85.062, 98.586
Unit cell angles	90.00, 111.75, 90.00

Refinement procedure

Resolution	48.693 - 2.250
Rwork	0.232
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p9i
RMSD bond length	0.007
RMSD bond angle	1.214
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.693	48.693	2.370
High resolution limit [Å]	2.250	7.120	2.250
Rmerge		0.058	0.439
Total number of observations		8985	28347
Number of reflections	78617
<I/σ(I)>	7.1	6.9	1.3
Completeness [%]	99.6	99.6	98.1
Redundancy	3.6	3.9	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	0.1 M sodium succinate, 28% (w/v) PEG 5000 monomethylether, 2 mM dithiothreitol, 2.5 mM S-adenosyl-L-homocysteine, 5 mM coniferaldehyde, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K