5T6Q

Structure of cytochrome P450 4B1 (CYP4B1) complexed with octane: An n-Alkane and fatty acid omega-hydroxylase with a covalently bound heme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979500
Spacegroup name	P 32 2 1
Unit cell lengths	109.678, 109.678, 125.817
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.366 - 2.701
R-factor	0.2021
Rwork	0.200
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q9f
RMSD bond length	0.008
RMSD bond angle	0.846
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.370	2.830
High resolution limit [Å]	2.697	2.700
Rmerge	0.056	0.504
Number of reflections	24603
<I/σ(I)>	20.2	4
Completeness [%]	99.8	98.9
Redundancy	7.1	7.2
CC(1/2)	0.999	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	PEG 3350, tri-sodium citrate