3P9I

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

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	94.938, 85.225, 98.568
Unit cell angles	90.00, 111.10, 90.00

Refinement procedure

Resolution	47.070 - 1.850
Rwork	0.232
R-free	0.26090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p9c
RMSD bond length	0.006
RMSD bond angle	1.194
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.071	47.071	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.039	0.367
Total number of observations		16190	39478
Number of reflections	139446
<I/σ(I)>	7.3	11.8	1.7
Completeness [%]	95.7	99	91.4
Redundancy	3.1	4	2.4

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 monomethylether 5000, 2 mM dithiothreitol, 2.5 mM S-adenosyl-L-homocysteine, 5 mM sinapaldehyde, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K