4L28

Crystal structure of delta516-525 human cystathionine beta-synthase D444N mutant containing C-terminal 6xHis tag

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)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	109.482, 131.074, 207.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.393 - 2.626
R-factor	0.2575
Rwork	0.256
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.062
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]	48.393	2.700
High resolution limit [Å]	2.626	2.626
Rmerge	0.360	0.930
Number of reflections	87797
<I/σ(I)>	4.3	1.1
Completeness [%]	98.3	89.29
Redundancy	13.9	12.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.085 M HEPES, pH 7.5, 8.5% isopropanol, 17% w/v PEG4000, 15% v/v Glycerol anhydrous, VAPOR DIFFUSION, HANGING DROP, temperature 293K