6C2H

Crystal Structures of Cystathionine beta-Synthase from Saccharomyces cerevisiae: the Structure of the Catalytic Core

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97929
Spacegroup name	P 65 2 2
Unit cell lengths	81.374, 81.374, 208.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.490
R-factor	0.128
Rwork	0.126
R-free	0.16250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jbq
RMSD bond length	0.012
RMSD bond angle	1.593
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.520
High resolution limit [Å]	1.490	4.040	1.490
Rmerge	0.104	0.050	0.880
Rmeas	0.109	0.053	0.930
Rpim	0.033	0.017	0.296
Total number of observations	706797
Number of reflections	66342	3247	3272
<I/σ(I)>	6.2
Completeness [%]	99.0	86.8	100
Redundancy	10.7	9.9	9.4
CC(1/2)		0.997	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	30% PEG400, 100 mM calcium acetate, 100 mM Tris, pH 8.0