8DUY

Crystal structure of Cystathionine beta-lyase from Klebsiella pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-07-29
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	82.610, 131.140, 85.440
Unit cell angles	90.00, 99.93, 90.00

Refinement procedure

Resolution	45.910 - 1.900
R-factor	0.1637
Rwork	0.163
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fq6
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.910	45.910	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.126	0.057	0.591
Rmeas	0.135	0.062	0.634
Total number of observations	1055272
Number of reflections	140666	1593	10364
<I/σ(I)>	14.94	32.16	4.81
Completeness [%]	99.9	97.9	99.9
Redundancy	7.502	6.372	7.596
CC(1/2)	0.997	0.997	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	1:1 27 mg/mL KlpnC.00906.a.B1.PW38994 to JCSG_TOP96(a5) (40% v/v MPD, 100 mM HEPES free acid/ NaOH, pH 6.5), harvested and frozen directly, puck: yis2-8, barcode: 321997a5