4L27

Crystal structure of delta1-39 and 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)	0.9793
Spacegroup name	P 65
Unit cell lengths	190.454, 190.454, 140.847
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.622 - 3.391
R-factor	0.2075
Rwork	0.206
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4LOD
RMSD bond length	0.008
RMSD bond angle	1.128
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]	57.000	3.510
High resolution limit [Å]	3.391	3.391
Rmerge	0.112	1.300
Number of reflections	40186
<I/σ(I)>	15.71	1.99
Completeness [%]	99.7	97.25
Redundancy	8.61	8.27

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.2 M ammonium citrate tribasic, 0.1 M imidazole, 20% w/v PEG2000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K