4GQQ

Human pancreatic alpha-amylase with bound ethyl caffeate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-15
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	52.060, 68.120, 125.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.060 - 1.350
Rwork	0.197
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.060	52.060	1.420
High resolution limit [Å]	1.350	4.270	1.350
Number of reflections	98366
Completeness [%]	99.4	92.9	98.2
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	300	100 mM sodium cacodylate, 60% MPD, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 300K