9JI6

CYP105A1 R84A complexed with diclofenac (DIF)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-20
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.452, 53.319, 138.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.100 - 1.550
R-factor	0.145
Rwork	0.142
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.640
High resolution limit [Å]	1.550	1.550
Rmerge	0.061	0.634
Rmeas	0.067	0.699
Number of reflections	57734	9135
<I/σ(I)>	14.07	2.65
Completeness [%]	99.8	99.1
Redundancy	5.54	5.6
CC(1/2)	0.998	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	12-20% PEG4000, 10% MPD, 0.2 M NaCl, and 0.1 M Bis-Tris (pH 6.1) Diclofenac (DIF) was introduced by three times soaking of the crystal to the mother liqure containing 11 mM DIF.