8Y8M

Crystal structure of a benzaldehyde lyase mutant M3 from Herbiconiux sp. SALV-R1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17UM
Synchrotron site	SSRF
Beamline	BL17UM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 64 2 2
Unit cell lengths	151.020, 151.020, 110.745
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.430 - 1.980
R-factor	0.181
Rwork	0.180
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.540
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]	49.430	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.050
Rmeas	0.071
Rpim	0.050
Total number of observations	98463
Number of reflections	52172	3625
<I/σ(I)>	7.5
Completeness [%]	100.0
Redundancy	1.9	1.9
CC(1/2)	0.998	0.447

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.05M CaCl, 0.1M MES pH 6.0, 45% PEG 200