5UAP

Crystal Structure of CYP2B6 (Y226H/K262R) in complex with Bornyl Bromide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 32
Unit cell lengths	77.070, 77.070, 202.172
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.590 - 2.030
R-factor	0.165
Rwork	0.163
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i91
RMSD bond length	0.019
RMSD bond angle	2.011
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.700	2.140
High resolution limit [Å]	2.030	2.030
Rmerge	0.140	0.590
Number of reflections	86395
<I/σ(I)>	10.8	3.8
Completeness [%]	99.9	99.38
Redundancy	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M Bis-Tris pH 6.5 16% w/v PEG10000