9FZ3

Crystal structure of K38 amylase from Bacillus sp. strain KSM-K38 covalently bound to alpha-1,6 branched pseudo-trisaccharide activity-based probe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 2 3
Unit cell lengths	132.486, 132.486, 132.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.240 - 2.020
R-factor	0.20336
Rwork	0.201
R-free	0.24173
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.628
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.240	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.150
Number of reflections	51019	3775
<I/σ(I)>	17.2
Completeness [%]	100.0
Redundancy	41.1
CC(1/2)	1.000	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M ammonium acetate, 0.1 M sodium citrate tribasic dihydrate pH 5, 34% (w/v) PEG 4000 and 1 mM 4'-octylamine-alpha-D-maltotriose epicyclophellitol (compound 2a).