6C2Z

Crystal Structures of Cystathionine beta-Synthase from Saccharomyces cerevisiae: the Structure of the PLP-Aminoacrylate Intermediate

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	81.465, 81.465, 209.486
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.370
R-factor	0.1355
Rwork	0.134
R-free	0.16310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jbq
RMSD bond length	0.012
RMSD bond angle	1.585
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	1.390
High resolution limit [Å]	1.370	3.720	1.370
Rmerge	0.104	0.060
Rmeas	0.107	0.061
Rpim	0.025	0.015	0.352
Total number of observations	1732784
Number of reflections	86357	4535	4211
<I/σ(I)>	7.1
Completeness [%]	99.6	94.5	99.5
Redundancy	20.1	18	12.6
CC(1/2)		0.997	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	30% PEG400, 100 mM calcium acetate, 100 mM Tris, pH 6.5