9KW3

Crystal structure of CYP105A1 R84A and lanoconazole complex

This is a non-PDB format compatible entry.

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	2024-05-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	52.226, 53.490, 140.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.370 - 1.800
R-factor	0.1828
Rwork	0.181
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.883
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]	48.960	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.095	0.575
Rmeas	0.112	0.678
Number of reflections	37416	2167
<I/σ(I)>	11.7	2.7
Completeness [%]	100.0	99.7
Redundancy	6.7	6.7
CC(1/2)	0.996	0.869

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