9JKZ

CYP105A1 R84A complexed with simvastatin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	298
Detector technology	PIXEL
Collection date	2023-11-18
Detector	Bruker PHOTON III
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	53.489, 53.982, 141.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 2.400
R-factor	0.1826
Rwork	0.181
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.677
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.550
High resolution limit [Å]	2.400	2.400
Rmerge	0.099	0.441
Rmeas	0.113	0.555
Number of reflections	16262	2392
<I/σ(I)>	9.3	1.91
Completeness [%]	97.7	90.5
Redundancy	3.17	2.28
CC(1/2)	0.995	0.752

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) containing 10 mM simvastatin. The crystal was packed into a glass capillary before data collection.