3VCA

Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman and UV-visible Spectroscopic Analysis of a Rieske-type Demethylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-05
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 63 2 2
Unit cell lengths	97.667, 97.667, 179.325
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.191 - 1.590
R-factor	0.1752
Rwork	0.174
R-free	0.18950
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.180
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	PHENIX ((phenix.refine: 1.6.2_432))

Data quality characteristics

	Overall
Low resolution limit [Å]	28.191
High resolution limit [Å]	1.590
Rmerge	0.080
Number of reflections	68467
<I/σ(I)>	40.78
Completeness [%]	99.9
Redundancy	16.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	100 mM HEPES buffer, 10 % PEG 3350, 10 % glycerol, 25 mM hexamine cobalt, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K
1	VAPOR DIFFUSION, HANGING DROP	7	295	100 mM HEPES buffer, 10 % PEG 3350, 10 % glycerol, 25 mM hexamine cobalt, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K