6UAD

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	CCD
Collection date	2016-02-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 65 2 2
Unit cell lengths	53.150, 53.150, 178.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.030 - 1.750
R-factor	0.1778
Rwork	0.174
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.230
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.030	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.040	0.255
Rpim	0.013	0.159
Number of reflections	15833	1048
<I/σ(I)>	34.2	4
Completeness [%]	99.2	92
Redundancy	9.7	3.9
CC(1/2)	1.000	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	1.0M ammonium sulfate