3DHP

Probing the role of aromatic residues at the secondary saccharide binding sites of human salivary alpha-amylase in substrate hydrolysis and bacterial binding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	77
Detector technology	CCD
Collection date	2007-11-18
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9777
Spacegroup name	P 21 21 21
Unit cell lengths	52.736, 73.722, 134.095
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.950 - 1.500
R-factor	0.17
Rwork	0.169
R-free	0.18600
Starting model (for MR)	1smd
RMSD bond length	0.011
RMSD bond angle	1.329
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.102	0.368
Number of reflections	84017
<I/σ(I)>	15.8	3.7
Completeness [%]	99.4	100
Redundancy	6.3	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	9	298	MPD, pH 9.0, hanging drop, temperature 298K