3GSY

Structure of berberine bridge enzyme in complex with dehydroscoulerine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9794
Spacegroup name	P 41 21 2
Unit cell lengths	68.940, 68.940, 247.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.350 - 1.630
R-factor	0.163
Rwork	0.162
R-free	0.18500
Starting model (for MR)	3d2j
RMSD bond length	0.012
RMSD bond angle	1.095
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.720
High resolution limit [Å]	1.630	1.630
Number of reflections	76019
<I/σ(I)>	18.4	3.4
Completeness [%]	99.7	98.2
Redundancy	13	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.2 M MgCl2, 30% PEG-4000, 0.1 M Tris/HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K