6ZT2

17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol

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	2019-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	I 4 2 2
Unit cell lengths	91.171, 91.171, 133.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.370 - 1.950
R-factor	0.1772
Rwork	0.175
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5icm
RMSD bond length	0.007
RMSD bond angle	0.849
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.060
High resolution limit [Å]	1.950	1.950
Number of reflections	20921	3271
<I/σ(I)>	15.1
Completeness [%]	99.7
Redundancy	8.5
CC(1/2)	0.990	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	HEPES 0.1M pH 7 PEG6000 25% w/v DMSO 2.5% 2-hydroxypropyl-beta-cyclodextrin 5mM