8C7E

Serendipitous cyanase structure from Serratia-like contamination

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978570
Spacegroup name	P 65
Unit cell lengths	90.121, 90.121, 736.358
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.050 - 2.800
R-factor	0.2033
Rwork	0.202
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.633
Data reduction software	XDS (20210323)
Data scaling software	XDS (20210323)
Phasing software	SIMBAD
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.050	96.500	2.970
High resolution limit [Å]	2.800	8.350	2.800
Rmeas	0.290	0.038	1.350
Number of reflections	79858	2894	12846
<I/σ(I)>	56.32	37.83	1.25
Completeness [%]	96.5	92.5	0.962
Redundancy	4.16	4.085	3.9984
CC(1/2)	0.992	0.999	0.417

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEGION H11: 1% w/v Tryptone, 0.001 M Sodium azide, 0.05 M HEPES sodium pH 7.0, 12% w/v Polyethylene glycol 3350