5L7T

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 PILATUS3 6M
Wavelength(s)	0.799900
Spacegroup name	I 4 2 2
Unit cell lengths	91.243, 91.243, 131.398
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.033 - 1.983
R-factor	0.1566
Rwork	0.155
R-free	0.19210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5en4
RMSD bond length	0.007
RMSD bond angle	0.850
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	1.980	1.980
Rmerge		0.484
Number of reflections	19413
<I/σ(I)>	17.75	3.54
Completeness [%]	98.9	97.1
Redundancy	7.23	6.72

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	CHES 0.1 M pH 9.50 tri-sodium-citrate 1.0 M