6H0M

17beta-hydroxysteroid dehydrogenase type 14 mutant K158A in complex with Nicotinamide Adenine Dinucleotide

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	2018-03-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	I 4 2 2
Unit cell lengths	91.590, 91.590, 131.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.072 - 1.250
R-factor	0.1274
Rwork	0.126
R-free	0.14720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5icm
RMSD bond length	0.007
RMSD bond angle	1.015
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	1.330
High resolution limit [Å]	1.250	1.250
Rmeas	0.047	0.547
Number of reflections	76893	12249
<I/σ(I)>	27.1	4.1
Completeness [%]	99.9	99.7
Redundancy	10.1	9.5
CC(1/2)	1.000	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	291.15	PEG 6000 20% W/V HEPES 0.1 M DMSO 5%