8SAD

Crystal Structure of Cystathionine beta lyase from Klebsiella aerogenes, PLP/Malonate complex (C2 form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-14
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	87.589, 130.211, 82.534
Unit cell angles	90.00, 104.31, 90.00

Refinement procedure

Resolution	42.030 - 1.400
R-factor	0.1467
Rwork	0.146
R-free	0.16120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.854
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_4906: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.970	1.440
High resolution limit [Å]	1.400	1.400
Rmerge	0.070	1.309
Rmeas	0.076	1.419
Rpim	0.029	0.540
Total number of observations	1209616	87753
Number of reflections	175389	12918
<I/σ(I)>	13.5	1.5
Completeness [%]	100.0
Redundancy	6.9	6.8
CC(1/2)	0.999	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Berkeley G2: 45% MPD, 0.2 M Sodium Malonate, pH 7.0, 0.1 M Bis-Tris, pH 6.5. KlaeA.00906.a.B1.PW39169 at 41.1 mg/mL. Plate: 13119, well G2 drop 3, Puck: PSL-0907, Cryo: Direct