1HXR

CRYSTAL STRUCTURE OF MSS4 AT 1.65 ANGSTROMS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-01-08
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	40.890, 49.870, 50.680
Unit cell angles	90.00, 93.93, 90.00

Refinement procedure

Resolution	7.000 - 1.650
Rwork	0.214
R-free	0.25600
Structure solution method	SIR/Molecular Replacement
Starting model (for MR)	1fwq
RMSD bond length	0.013 *
RMSD bond angle	1.900 *
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	7.000
High resolution limit [Å]	1.650	1.650
Rmerge	0.065 *	0.282 *
Number of reflections	24609
<I/σ(I)>	17.1	3.7
Completeness [%]	99.6	97.2
Redundancy	13	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	4 *	14% PEG 6000, 50 mM Tris, 50 mM Mg(OAc)2, 10% glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	14 (%)
2	1	reservoir	Tris-HCl	50 (mM)
3	1	reservoir		50 (mM)
4	1	reservoir	glycerol	10 (%)