9ULE

Crystal structure of CYP105A1 R84A complexed with diclofenac (DIF) at room temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-05-15
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	53.859, 54.039, 144.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.170 - 1.860
R-factor	0.1619
Rwork	0.160
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.924
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.860	1.860
Rmerge	0.056	0.518
Rmeas	0.063	0.573
Number of reflections	35228	5519
<I/σ(I)>	18.81	3.81
Completeness [%]	96.3
Redundancy	5.16
CC(1/2)	0.999	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	297	12-18% PEG4000, 10% MPD, 0.2 M NaCl and 0.1 M Bis-Tris buffer with protein concentration of 5 mg/ml. The crystal was soaked 3 times each for 10 min in the mother liquare containg 10 mM Diclofenac. The soaked crystal was placed into a glass capillary and sealed with dental wax after the solution was added to one end of the capillary.