6F53

CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE QUADRUPLE VARIANT V88I/L99V/D103S/V101A

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 2 2 21
Unit cell lengths	35.740, 94.720, 73.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.920 - 1.490
R-factor	0.1838
Rwork	0.183
R-free	0.20210
RMSD bond length	0.007
RMSD bond angle	1.079
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]	29.100	1.550
High resolution limit [Å]	1.490	1.490
Number of reflections	20641
<I/σ(I)>	23.1
Completeness [%]	99.6
Redundancy	5.8

Crystallization Conditions

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