8U99

Crystal Structure of Cystathionine beta lyase from Klebsiella aerogenes (PLP-Serine adduct)

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	2023-08-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	87.814, 131.172, 82.672
Unit cell angles	90.00, 103.93, 90.00

Refinement procedure

Resolution	42.060 - 1.800
R-factor	0.1677
Rwork	0.166
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.991
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5057: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.240	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.138	1.001
Rmeas	0.157	1.138
Rpim	0.073	0.533
Total number of observations	367351	26257
Number of reflections	81645	5901
<I/σ(I)>	6.9	1.6
Completeness [%]	97.5
Redundancy	4.5	4.4
CC(1/2)	0.993	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Morpheus B12: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Tris/BICINE, pH 8.5, 30 mM NaF, 30 mM NaBr and 30 mM NaI, 2mM PLP and serine added to the protein prior to crystallization, KlaeA.00906.a.B1.PW39169 at 41.1 mg/mL. Plate 13534 well B12 drop 3, Puck: PSL-0907, Cryo: Direct