6CSD

V308E mutant of cytochrome P450 2D6 complexed with prinomastat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-15
Detector	RAYONIX MX300HE
Wavelength(s)	0.97892
Spacegroup name	P 21 21 2
Unit cell lengths	57.472, 126.527, 192.258
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.064 - 2.391
R-factor	0.1997
Rwork	0.198
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tbg
RMSD bond length	0.008
RMSD bond angle	1.008
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	192.258	2.440
High resolution limit [Å]	2.391	2.400
Rmerge	0.096	0.649
Number of reflections	53422
<I/σ(I)>	16.6	1.823
Completeness [%]	94.8
Redundancy	6.7	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	mixing 1.5 ul of protein solution, 0.25 ul 70 mM HEGA-10, and 0.3 ul of the reservoir solution containing 10-20% of PEG400, 0.1 M cacodylate, pH 7.0, 2 mM ZnSO4, and 200 mM MgAc2