1LWH

CRYSTAL STRUCTURE OF T. MARITIMA 4-ALPHA-GLUCANOTRANSFERASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	2000-09-07
Detector	ADSC QUANTUM 4
Wavelength(s)	0.87
Spacegroup name	I 2 2 2
Unit cell lengths	92.567, 180.282, 199.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.600
Rwork	0.224
R-free	0.27800
Structure solution method	MIR
RMSD bond length	0.010
RMSD bond angle	1.500
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.660
High resolution limit [Å]	2.600	2.600
Rmerge	0.050	0.360
Total number of observations	247046 *
Number of reflections	45954
<I/σ(I)>	22.5	2.5
Completeness [%]	89.0	63
Redundancy	5.4	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5	290	Roujeinikova, A., (2001) Acta Crystallogr., Sect.D, 57, 1046. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG5000 MME	26-29 (%(w/v))
2	1	reservoir	ammonium sulfate	200-300 (mM)
3	1	reservoir		3 (mM)
4	1	reservoir	MES	80 (mM)	pH6.5