7LYX

Crystal structure of human CYP8B1 in complex with (S)-tioconazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-08-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	58.344, 89.234, 107.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.240 - 2.600
R-factor	0.2167
Rwork	0.214
R-free	0.26880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2iag
RMSD bond length	0.005
RMSD bond angle	0.744
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Rpim	0.053
Number of reflections	17925	1621
<I/σ(I)>	15.3
Completeness [%]	98.9	98.9
Redundancy	5.9	5.5
CC(1/2)	0.925	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	2-methyl-2,4-pentanediol, HEPES pH 7.5, PEG 10000