9KW5

Crystal structure of CYP105A1 R84A, diclofenac 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	52.613, 53.556, 141.247
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.300 - 2.100
R-factor	0.2143
Rwork	0.212
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.568
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]	49.300	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.107	0.740
Rmeas	0.126	0.893
Number of reflections	24098	1925
<I/σ(I)>	8.8	1.8
Completeness [%]	100.0	99.9
Redundancy	6.6	5.9
CC(1/2)	0.998	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	283	26% (w/v) PEG 2000 MME, 50mM Bis-Tris pH 6.5, 0.2M NaCl