8JUJ

Crystal structures of Cystathionine beta lyase from Bacillus cereus ATCC 14579

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2022-04-12
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	52.670, 85.233, 167.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.150 - 1.990
R-factor	0.19493
Rwork	0.193
R-free	0.23929
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qp3
RMSD bond length	0.009
RMSD bond angle	1.541
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	1.990	5.430	2.000
Rmerge	0.079	0.053	0.299
Rmeas	0.083	0.056	0.313
Rpim	0.024	0.016	0.088
Number of reflections	50383	2817	2371
<I/σ(I)>	13.7
Completeness [%]	95.7	98.2	90.5
Redundancy	11.7	11.9	11.9
CC(1/2)	0.996	0.998	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PET3350, Magnesium formate dihydrate