6C94

Structure Of Cytochrome P450 4B1 (CYP4B1) Complexed with the Inhibitor HET0016

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979460
Spacegroup name	P 32 2 1
Unit cell lengths	109.891, 109.891, 126.659
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.590 - 2.720
R-factor	0.1943
Rwork	0.193
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t6q
RMSD bond length	0.014
RMSD bond angle	1.162
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.590	2.850
High resolution limit [Å]	2.720	2.720
Rmerge	0.086	0.743
Number of reflections	24218	3145
<I/σ(I)>	22.8	3.5
Completeness [%]	99.8	98.9
Redundancy	10.2	9.6
CC(1/2)	0.988	0.856

Crystallization Conditions

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