8Y7S

Crystal structure of a benzaldehyde lyase mutant M6 from Herbiconiux sp. SALV-R1

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	2023-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	333.789, 98.696, 231.654
Unit cell angles	90.00, 108.05, 90.00

Refinement procedure

Resolution	29.190 - 2.680
R-factor	0.191
Rwork	0.189
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.188
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.780
High resolution limit [Å]	2.680	5.770	2.680
Rmerge	0.307	0.096	1.361
Rmeas	0.322	0.101	1.444
Rpim	0.097	0.030	0.468
Total number of observations	2121106
Number of reflections	201314	20619	19690
<I/σ(I)>	2.2
Completeness [%]	99.8	100	98.7
Redundancy	10.5	10.7	7.8
CC(1/2)	0.981	0.997	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	25% PEG 4000, 40% 1,2,6-Hexanetriol