7KB6

Co-crystal structure of alpha glucosidase with compound 7

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	102.909, 102.909, 239.827
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.560 - 2.200
R-factor	0.167
Rwork	0.167
R-free	0.19350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f0e
RMSD bond length	0.003
RMSD bond angle	0.688
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]	44.560	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.129	0.976
Rmeas	0.139	1.060
Rpim	0.052	0.406
Number of reflections	140562	13540
<I/σ(I)>	9.2	1.13
Completeness [%]	97.5	93.75
Redundancy	6.4
CC(1/2)	0.993	0.654

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)