7K9N

Co-crystal structure of alpha glucosidase with compound 2

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	102.788, 102.788, 240.902
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.750 - 2.070
R-factor	0.1701
Rwork	0.170
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f0e
RMSD bond length	0.006
RMSD bond angle	0.875
Data reduction software	HKL-2000 (v717.1)
Data scaling software	HKL-2000 (v717.1)
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.750	2.146
High resolution limit [Å]	2.070	2.070
Rmerge	0.113	1.071
Rmeas	0.121	1.156
Rpim	0.043	0.430
Number of reflections	172944	17243
<I/σ(I)>	10.1	1.11
Completeness [%]	99.9	99.3
Redundancy	7.9	7
CC(1/2)	0.997	0.603

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, 29.0%v/v P500MME_P20K (Morpheus screen, condition C1)