9ONH

Structure of ancestral-reconstructed cytochrome P450 11A1 (CYP11A1) in complex with desmosterol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 21 3
Unit cell lengths	156.034, 156.034, 156.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.010 - 2.900
R-factor	0.2096
Rwork	0.207
R-free	0.26130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.830
Data reduction software	autoXDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.810	3.060
High resolution limit [Å]	2.900	2.900
Rpim	0.047	0.674
Number of reflections	14177	2070
<I/σ(I)>	14.7
Completeness [%]	100.0	100
Redundancy	41.3
CC(1/2)	0.999	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	291	0.1 M Sodium chloride, 0.1 M BIS-TRIS propane pH 9.0, 25% w/v Polyethylene glycol 1,500; 40 mg/mL