7BW1

Crystal structure of Steroid 5-alpha-reductase 2 in complex with Finasteride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 6 2 2
Unit cell lengths	107.449, 107.449, 103.372
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.171 - 2.800
R-factor	0.2406
Rwork	0.239
R-free	0.26460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.765
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.850
High resolution limit [Å]	2.800	7.580	2.800
Rmerge	0.248	0.083	1.274
Rmeas	0.261	0.090	1.380
Rpim	0.079	0.032	0.515
Number of reflections	9161	536	436
<I/σ(I)>	3.7
Completeness [%]	99.7	99.1	100
Redundancy	9.6	8.5	6.8
CC(1/2)		0.999	0.415

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	30% v/v PEG600, 100mM tris-sodium citrate ph5.0, 100mM sodium chloride, 100mM Lithium sulfate