7K9T

Co-crystal structure of alpha glucosidase with compound 5

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	102.870, 102.870, 240.653
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.350 - 2.100
R-factor	0.1709
Rwork	0.171
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f0e
RMSD bond length	0.004
RMSD bond angle	0.873
Data reduction software	HKL-2000 (v717.1)
Data scaling software	HKL-2000 (v717.1)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.350	2.178
High resolution limit [Å]	2.100	2.100
Rmerge	0.130	1.137
Rmeas	0.139	1.231
Rpim	0.048	0.464
Number of reflections	165417	16531
<I/σ(I)>	9.53	1.06
Completeness [%]	99.9	99.73
Redundancy	8.2	6.8
CC(1/2)	0.996	0.579

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)