9JI1

CYP105A1 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	2021-02-14
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.994, 53.578, 139.097
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.150 - 1.470
R-factor	0.1522
Rwork	0.150
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.874
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	1.560
High resolution limit [Å]	1.470	1.470
Rmerge	0.044	0.583
Rmeas	0.047	0.650
Number of reflections	66980	9337
<I/σ(I)>	24.12	2.08
Completeness [%]	97.6	85.3
Redundancy	8.37	5.75
CC(1/2)	0.999	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	277	12-20% PEG4000, 10% MPD, 0.2 M NaCl, and 0.1 M Bis-Tris (pH 6.1) Flufenamic Acid (FLF) is introduced by three times soaking the crystal to the mother liqure containing 11 mM FLF.