6F54

CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE TRIPLE VARIANT V88I/L99VD103S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	180
Detector technology	PIXEL
Collection date	2017-05-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	86.610, 71.540, 50.630
Unit cell angles	90.00, 90.37, 90.00

Refinement procedure

Resolution	37.375 - 1.080
R-factor	0.1895
Rwork	0.189
R-free	0.19890
RMSD bond length	0.006
RMSD bond angle	1.011
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.300	1.100
High resolution limit [Å]	1.080	1.080
Number of reflections	115237
<I/σ(I)>	8.9
Completeness [%]	87.4
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	10-25% PEG3350 with 0.2 M MgCl2; ii) 10-25% PEG3350 with 0.2 M ammonium acetate