8ZIL

Gamma-lyase CndF in complex with ethyl acetoacetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	85.842, 101.768, 127.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.810 - 2.650
R-factor	0.2486
Rwork	0.248
R-free	0.26630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.768
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.810	2.780
High resolution limit [Å]	2.650	2.650
Rmerge	0.125	0.938
Rpim	0.079	0.586
Number of reflections	33298	4372
<I/σ(I)>	13	2
Completeness [%]	99.9	100
Redundancy	6.5	6.7
CC(1/2)	0.996	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	0.2M sodium sulfate, 0.1M Bis-Tris propane pH 7.5, 20% PEG 3350