3OLD

Crystal structure of alpha-amylase in complex with acarviostatin I03

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 1W2B
Synchrotron site	BSRF
Beamline	1W2B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-12-30
Detector	MAR555 FLAT PANEL
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	51.986, 67.760, 130.469
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.250 - 2.000
R-factor	0.173
Rwork	0.173
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1b2y
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.250	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	32428
Completeness [%]	99.6	96.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	60% 2-methylpentan-2,4 diol, 100mM cacodylate pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K