5L7Y

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.799900
Spacegroup name	I 4 2 2
Unit cell lengths	91.571, 91.571, 132.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.310 - 1.912
R-factor	0.1393
Rwork	0.138
R-free	0.16450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5en4
RMSD bond length	0.009
RMSD bond angle	0.993
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	1.910	1.910
Rmerge		0.497
Number of reflections	21943
<I/σ(I)>	16.75	3.71
Completeness [%]	98.9	94.8
Redundancy	7.17	6.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	CHES 0.1 M pH 9.50 tri-sodium-citrate 1.00 M DMSO 5%