6F4Y

CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE VARIANT D103S

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	P 21 21 21
Unit cell lengths	36.170, 73.530, 94.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.784 - 1.920
R-factor	0.2063
Rwork	0.204
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.190
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]	47.700	2.200
High resolution limit [Å]	1.900	1.900
Number of reflections	19954
<I/σ(I)>	11.3
Completeness [%]	99.7
Redundancy	6.3

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