5EN4

Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	298
Detector technology	PIXEL
Collection date	2015-10-13
Detector	PSI PILATUS 6M
Wavelength(s)	0.976300
Spacegroup name	I 4 2 2
Unit cell lengths	91.724, 91.724, 135.022
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.772 - 1.520
R-factor	0.1089
Rwork	0.108
R-free	0.12940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yde
RMSD bond length	0.008
RMSD bond angle	1.062
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1-2155_1492: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	1.610
High resolution limit [Å]	1.520	1.520
Rmerge		0.473
Number of reflections	44532
<I/σ(I)>	28.4	6.6
Completeness [%]	99.9	99.6
Redundancy	14.6	14.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	PEG 6000 20% Hepes 0.1M DMSO 5%