4L0D

Crystal structure of delta516-525 human cystathionine beta-synthase containing C-terminal 6xHis-tag

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9793
Spacegroup name	I 2 2 2
Unit cell lengths	124.365, 136.203, 169.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.062 - 2.970
R-factor	0.2424
Rwork	0.240
R-free	0.28390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ENTRIES 1JBQ AND 3KPC
RMSD bond length	0.007
RMSD bond angle	1.087
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.062	3.020
High resolution limit [Å]	2.970	2.970
Rmerge	0.090	0.450
Number of reflections	29364
<I/σ(I)>	9.37	2.16
Completeness [%]	97.8	95.3
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1 M sodium acetate, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K