4L3V

Crystal structure of delta516-525 human cystathionine beta-synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	227.750, 342.655, 107.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.516 - 3.628
R-factor	0.2169
Rwork	0.216
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4LOD
RMSD bond length	0.007
RMSD bond angle	1.165
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.8.1_1168)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.516	3.750
High resolution limit [Å]	3.628	3.628
Rmerge	0.310	1.510
Number of reflections	46253
<I/σ(I)>	7.25	2.28
Completeness [%]	96.5	72.47
Redundancy	2.44	2.37

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	30% v/v PEG550, 0.1 M sodium citrate tribasic dehydrate, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K