7KB8

Co-crystal structure of alpha glucosidase with compound 8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 32
Unit cell lengths	102.782, 102.782, 240.124
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.021 - 2.385
R-factor	0.1743
Rwork	0.174
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f0e
RMSD bond length	0.007
RMSD bond angle	0.919
Data reduction software	HKL-2000 (v717.1)
Data scaling software	HKL-2000 (v717.1)
Phasing software	PHENIX (1.14_3228)
Refinement software	PHENIX (1.14_3228)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.021	2.470
High resolution limit [Å]	2.385	2.385
Rmerge	0.115	0.923
Rmeas	0.125	1.020
Rpim	0.048	0.421
Number of reflections	112724	11064
<I/σ(I)>	8.42
Completeness [%]	99.7	97.93
Redundancy	6.6	5.2
CC(1/2)	0.992	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	297	0.09M NPS, 0.1M Buffer system 1 pH 7.0, 29%v/v P500MME_P20K (Morpheus screen, condition C1)