6TO2

Crystal structure of CYP154C5 from Nocardia farcinica in complex with 5alpha-Androstan-3-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	H 3
Unit cell lengths	103.411, 103.411, 218.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.850 - 2.000
R-factor	0.2094
Rwork	0.207
R-free	0.24880
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4j6d
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (dev-3707)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.850	82.850	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.240	0.108	2.894
Rmeas	0.252	0.113	3.055
Rpim	0.077	0.033	0.967
Total number of observations	618378	7515	41683
Number of reflections	58738	666	4306
<I/σ(I)>	6.2	18.2	1.2
Completeness [%]	99.9	99.7	99.9
Redundancy	10.5	11.3	9.7
CC(1/2)	0.995	0.996	0.547

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M BIS-TRIS pH 6.5 0.2M ammonium sulfate 25% (w/v) PEG3350