6UAE

Ketosteroid isomerase (C. testosteroni) with truncated & designed loop for precise positioning of a catalytic E38

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1158
Spacegroup name	P 21 21 2
Unit cell lengths	73.012, 209.997, 39.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	105.000 - 1.930
R-factor	0.177
Rwork	0.175
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.910
Data reduction software	xia2
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.000	1.960
High resolution limit [Å]	1.930	1.930
Rmerge	0.253	3.378
Rpim	0.059	0.818
Number of reflections	46239	2182
<I/σ(I)>	9.3	1
Completeness [%]	98.1	94.2
Redundancy	19.1	17.7
CC(1/2)	0.995	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	1.6M Ammonium Sulfate, 50 mM potassium phosphate pH 7.2