1LJU

X-RAY STRUCTURE OF C15A ARSENATE REDUCTASE FROM PI258 COMPLEXED WITH ARSENITE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	100
Detector technology	CCD
Collection date	2001-04-05
Detector	MARRESEARCH
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	33.970, 37.830, 106.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 1.400
R-factor	0.26
Rwork	0.241
R-free	0.25800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	STRUCTURE OF OXIDISED PI258 ARSC (PDB ENTRY 1JFV)
RMSD bond length	0.011
RMSD bond angle	1.730 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.052 *	0.239 *
Total number of observations	188689 *
Number of reflections	27888 *
<I/σ(I)>	34	6.7
Completeness [%]	94.8	99.6
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8 *	293	PEG4000, TRIS, KCl, pH 8.25, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	Tris-HCl	20 (mM)	pH8.0
2	1	1		100 (mM)
3	1	2	arsenite	10 (mM)