9JHW

CYP105A1 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	2020-12-04
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	53.331, 53.623, 142.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.550 - 1.400
R-factor	0.1505
Rwork	0.149
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.879
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	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.036	0.510
Rmeas	0.039	0.582
Number of reflections	81525	12792
<I/σ(I)>	24.35	2.18
Completeness [%]	99.5	97.6
Redundancy	6.14	4.22
CC(1/2)	1.000	0.832

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) Diclofenac (DIF) was introduced by 3 times soaking the crystal to the mother liqure containing 6mM DIF.