6ZDI

17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 2-fluoro-5-nitrophenol

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	2019-01-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	I 4 2 2
Unit cell lengths	91.254, 91.254, 133.167
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.340 - 2.130
R-factor	0.2138
Rwork	0.211
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5icm
RMSD bond length	0.007
RMSD bond angle	0.893
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	2.260
High resolution limit [Å]	2.130	2.130
Number of reflections	16003	2517
<I/σ(I)>	14.47
Completeness [%]	99.3
Redundancy	8
CC(1/2)	0.990	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	291.15	PEG6000 27% w/v HEPES 1M DMSO 2.5% 2-hydroxypropyl-betaczclodextrin 5mM