5O7C

17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	I 4 2 2
Unit cell lengths	91.222, 91.222, 131.883
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.111 - 1.600
R-factor	0.161
Rwork	0.160
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5en4
RMSD bond length	0.008
RMSD bond angle	0.993
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.600	1.600
Number of reflections	36906	5872
<I/σ(I)>	17.37	3.52
Completeness [%]	99.5	99.8
Redundancy	8.5	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG 6000 20%, HEPES 0.1 M pH 7.00, DMSO 5%