6FFB

17beta-hydroxysteroid dehydrogenase 14 variant S205 - mutant Q148A - in complex with a nonsteroidal 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	2016-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	I 4 2 2
Unit cell lengths	91.645, 91.645, 132.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.335 - 1.650
R-factor	0.1506
Rwork	0.149
R-free	0.17500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5icm
RMSD bond length	0.008
RMSD bond angle	0.998
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	1.750
High resolution limit [Å]	1.650	1.650
Number of reflections	33549	5353
<I/σ(I)>	13.98	2.92
Completeness [%]	97.7	98
Redundancy	8.6	8.8
CC(1/2)	0.999	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	PEG 6000 20%; Hepes 0.1 M pH 7.00; DMSO 5%