8K6U

Serial Femtosecond X-ray structure of E.coli Cyanase with un-modeled density at active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	PAL-XFEL BEAMLINE NCI
Synchrotron site	PAL-XFEL
Beamline	NCI
Temperature [K]	293
Detector technology	CCD
Collection date	2022-05-22
Detector	RAYONIX MX225-HS
Wavelength(s)	1.305
Spacegroup name	P 1
Unit cell lengths	78.400, 80.900, 82.300
Unit cell angles	70.00, 72.00, 65.00

Refinement procedure

Resolution	57.130 - 1.900
R-factor	0.1721
Rwork	0.172
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.057
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.900	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	266307	18842
<I/σ(I)>	4.54	1.41
Completeness [%]	100.0
Redundancy	295.4
CC(1/2)	0.960	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.3	293	50mM Tris-Cl (pH 7.3), 50 mM potassium phosphate, and 2.5 M ammonium sulfate