6GBT

17beta-hydroxysteroid dehydrogenase type 14 Mutant Y253A in complex with a non-steroidal 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	2017-10-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	I 4 2 2
Unit cell lengths	91.654, 91.654, 134.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.599 - 2.100
R-factor	0.1518
Rwork	0.150
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5icm
RMSD bond length	0.009
RMSD bond angle	0.861
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	2.220
High resolution limit [Å]	2.100	2.100
Rmeas	0.093	0.506
Number of reflections	17086	2653
<I/σ(I)>	20.84	4.75
Completeness [%]	99.4	97.4
Redundancy	8.7	9
CC(1/2)	0.999	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	PEG6000 50% W/V HEPES 0.1M DMSO 5%