8EOH

crystal structure of human Cytochrome P450 8B1 in complex with a C12-Pyridine Containing Steroid

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	2022-05-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	62.127, 90.124, 103.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 2.650
R-factor	0.2251
Rwork	0.223
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lyx
RMSD bond length	0.015
RMSD bond angle	1.101
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.650	2.790
High resolution limit [Å]	2.650	2.650
Rmerge	0.186	1.773
Rmeas	0.194	1.878
Rpim	0.054	0.602
Number of reflections	17297	2364
<I/σ(I)>	9.5	1.3
Completeness [%]	99.2	95.4
Redundancy	12.5	9.1
CC(1/2)	0.998	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Sodium malonate pH 8.0, 0.1 M Tris pH 8.0, 30% w/v Polyethylene glycol 1,000