7JTY

Co-crystal structure of alpha glucosidase with compound 1

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	102.561, 102.561, 239.559
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.170 - 2.210
R-factor	0.1702
Rwork	0.170
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f0e
RMSD bond length	0.006
RMSD bond angle	0.877
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]	42.170	2.291
High resolution limit [Å]	2.210	2.210
Rmerge	0.109	0.813
Rmeas	0.116	0.877
Rpim	0.040	0.813
Number of reflections	140781	14113
<I/σ(I)>	10.38	1.31
Completeness [%]	100.0	99.97
Redundancy	8.4	7.1
CC(1/2)	0.996	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	297	0.09M NPS, 0.1M Buffer System 1 pH7.0, 29.0%v/v P500MME_P20K (Morpheus screen, condition C1)