9KW2

Crystal structure of CYP105A1 R84A and ketoconazole complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2022-02-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	52.727, 53.866, 142.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.680 - 1.800
R-factor	0.1972
Rwork	0.195
R-free	0.23460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.896
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.340	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.115	0.478
Rmeas	0.135	0.563
Number of reflections	38402	2208
<I/σ(I)>	7.9	2.6
Completeness [%]	100.0
Redundancy	6.7	6.5
CC(1/2)	0.996	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	283	24% (w/v) PEG 2000 MME, 50mM Bis-Tris pH 6.5, 0.2M NaCl