6UFS

Crystal structure of ketosteroid isomerase from Pseudomonas putida (pKSI) bound to 5 alpha-dihydronandrolone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	35.661, 73.481, 95.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.740 - 1.470
R-factor	0.1898
Rwork	0.188
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d81
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.740	1.520	1.370
High resolution limit [Å]	1.350	1.490	1.350
Rmerge	0.095	0.419	0.754
Rmeas	0.103	0.457	0.863
Rpim	0.041	0.180	0.407
Number of reflections	55224	2703	2367
<I/σ(I)>	7.2	2.8	1.2
Completeness [%]	98.9	99.9	86.1
Redundancy	6.2	6.4	4.28
CC(1/2)		0.856	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	1.1-1.4 M ammonium sulfate, 40 mM potassium phosphate, 3-6% isopropanol