9JIP

CYP105A1 R84A complexed with flufenamic acid (FLF)

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	2021-05-15
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.444, 53.723, 140.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.690 - 1.680
R-factor	0.218
Rwork	0.216
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.930
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	1.780
High resolution limit [Å]	1.680	1.680
Rmerge	0.037	0.623
Rmeas	0.041	0.675
Number of reflections	45929	7218
<I/σ(I)>	23.37	2.42
Completeness [%]	98.6	97.7
Redundancy	6.43	6.7
CC(1/2)	0.999	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	297	12-20% PEG4000, 10% MPD, 0.2 M NaCl, and 0.1 M Bis-Tris (pH 6.1) flufenamic acid (FLF) was introduced by 3 times soaking the crystal to the mother liqure containing 6 mM FLF.