9VL0

CYP105A1 complexed with simvastatin (cryogenic data collection)

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	2022-07-14
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	52.000, 53.202, 138.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.700 - 1.600
R-factor	0.1559
Rwork	0.153
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.799
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	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.041	0.528
Rmeas	0.045	0.570
Number of reflections	50990	7979
<I/σ(I)>	26.19	3.81
Completeness [%]	98.3	97.6
Redundancy	6.97	6.85
CC(1/2)	1.000	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	277	The reservoir solution was 12-20% PEG4000, 10% MPD, 0.2 M NaCl, and 0.1 M Bis-Tris (pH 6.1). The enzyme concentration was 4-6 mg/mL. The crystal was flash-cooled in the cold nitrogen gas stream at 100 K without cryoprotectant.