3DUW

Crystal Structural Analysis of the O-methyltransferase from Bacillus cereus in complex SAH

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6C1
Synchrotron site	PAL/PLS
Beamline	6C1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-26
Detector	ADSC QUANTUM 210
Wavelength(s)	1.12713
Spacegroup name	P 21 21 21
Unit cell lengths	66.600, 74.300, 90.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.440 - 1.200
Rwork	0.221
R-free	0.23400
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	2.792
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.135	0.200
Number of reflections	131717
<I/σ(I)>	25.7	12.1
Completeness [%]	95.7	66.6
Redundancy	14.2	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	295	0.1M citric acid, 0.25M LiCl, 20% PEG 6000, 2mM MgCl2, 1mM SAH, 3% dioxane as an additive, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
1	VAPOR DIFFUSION, HANGING DROP	5.2	295	0.1M citric acid, 0.25M LiCl, 20% PEG 6000, 2mM MgCl2, 1mM SAH, 3% dioxane as an additive, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K