1M54

CYSTATHIONINE-BETA SYNTHASE: REDUCED VICINAL THIOLS

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-D
Synchrotron site	APS
Beamline	14-BM-D
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-16
Detector	ADSC QUANTUM 4
Wavelength(s)	1.7401, 1.7372
Spacegroup name	P 1
Unit cell lengths	85.740, 85.626, 97.082
Unit cell angles	102.01, 101.53, 112.60

Refinement procedure

Resolution	50.000 - 2.900
Rwork	0.271
R-free	0.34800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jbq
RMSD bond length	0.011
RMSD bond angle	23.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.140	0.459
Total number of observations	628994 *
Number of reflections	53028 *
<I/σ(I)>	9.2	3
Completeness [%]	93.8 *	93.2 *
Redundancy	12	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	25 *	PEG 10K, Tris-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 323K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	45 (mg/ml)
2	1	drop	Tris-HCl	0.1 (M)	pH8.0
3	1	reservoir	PEG10000	18-22 (%)
4	1	reservoir	dithiothreitol	1 (mM)
5	1	reservoir	Tris-HCl	0.1 (M)	pH8.0