3FWA

Structure of berberine bridge enzyme, C166A variant in complex with (S)-reticuline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9794
Spacegroup name	P 41 21 2
Unit cell lengths	68.870, 68.870, 246.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.892 - 1.496
R-factor	0.162
Rwork	0.162
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d2j
RMSD bond length	0.013
RMSD bond angle	1.065
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.900	1.590
High resolution limit [Å]	1.496	1.500
Number of reflections	95673
<I/σ(I)>	16.6	5.1
Completeness [%]	97.4	91.5
Redundancy	8.4	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	298	0.2 M MAGNESIUMCHLORIDE, 30% PEG-4000, 0.1 M TRIS/HCL, pH 8.5, vapor diffusion, temperature 298K