9MYR

Sal-Shy(DUF35) aldolase from Comamonas testosteroni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.52127
Spacegroup name	P 21 21 21
Unit cell lengths	85.460, 104.420, 112.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.090 - 1.950
R-factor	0.1851
Rwork	0.183
R-free	0.23110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.560
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.090	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	72083	7033
<I/σ(I)>	9.65	1.13
Completeness [%]	97.2
Redundancy	6.44
CC(1/2)	0.997	0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	0.2 M potassium citrate tribasic monohydrate, 20% w/v PEG 3350