8ABS

Crystal structure of CYP109A2 from Bacillus megaterium bound with testosterone and putative ligand 4,6-dimethyloctanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-25
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	P 43 21 2
Unit cell lengths	78.030, 78.030, 187.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.840 - 1.750
R-factor	0.1889
Rwork	0.188
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ofq
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.840	48.840	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.053	0.029	1.797
Rmeas	0.059	0.033	1.977
Rpim	0.025	0.015	0.813
Total number of observations	335918	2472	18620
Number of reflections	59408	527	3215
<I/σ(I)>	13.9	42.1	1
Completeness [%]	99.9	98.7	100
Redundancy	5.7	4.7	5.8
CC(1/2)	0.999	0.999	0.491

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	Protein was concentrated to 33 mg/ml in 50 mM citrate buffer, pH 5.5, 0.1 mM testosterone. The crystallization reservoir solution contained 0.4-0.55 M ammonium sulfate, 1.05-1.2 M lithium sulfate and 0.1 M sodium citrate buffer, pH 5.5