6F50

CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE DOUBLE VARIANT V88I/L99V

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	35.692, 73.539, 95.414
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.192 - 2.000
R-factor	0.1854
Rwork	0.183
R-free	0.22710
RMSD bond length	0.009
RMSD bond angle	1.048
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]	95.400	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	17276
<I/σ(I)>	11.6
Completeness [%]	99.9
Redundancy	6.5

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