9KAU

Three-dimensional structure of homo-dimer of cystathione beta lyase/PLP/+L-alliin complex from Bacillus cereus(BcPatB)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	CCD
Collection date	2024-03-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.997
Spacegroup name	P 1 21 1
Unit cell lengths	53.223, 85.522, 168.077
Unit cell angles	90.00, 91.12, 90.00

Refinement procedure

Resolution	35.460 - 1.880
Rwork	0.359
R-free	0.39310
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	168.050	1.980
High resolution limit [Å]	1.880	1.880
Rmerge		1.415
Rpim	0.145
Number of reflections	119803	15330
<I/σ(I)>	5
Completeness [%]	97.7
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.2 M Magnesium formate dihydrate (15-25 % w/v) Polyethylene glycol 3350