6GTU

17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6

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]	100
Detector technology	PIXEL
Collection date	2015-11-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976300
Spacegroup name	I 2 3
Unit cell lengths	129.510, 129.510, 129.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.789 - 2.250
R-factor	0.1595
Rwork	0.158
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5js6
RMSD bond length	0.007
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.390
High resolution limit [Å]	2.250	2.250
Number of reflections	17085	2783
<I/σ(I)>	24.4	4.7
Completeness [%]	98.5	99.5
Redundancy	11.3	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	HEPES 0.1 M pH 7.00, sodium formate 3.3 M