7KBJ

Co-crystal structure of alpha glucosidase with compound 9

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	102.652, 102.652, 238.908
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.090 - 2.210
R-factor	0.1674
Rwork	0.167
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f0e
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]	42.090	2.290
High resolution limit [Å]	2.210	2.210
Rmerge	0.166	0.813
Rmeas	0.175	0.926
Rpim	0.056	0.428
Number of reflections	140010	13256
<I/σ(I)>	8.33
Completeness [%]	99.3	93.27
Redundancy	9	4
CC(1/2)	0.994

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