7K9O

Co-crystal structure of alpha glucosidase with compound 3

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	102.716, 102.716, 239.625
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.938 - 2.302
R-factor	0.2103
Rwork	0.210
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f0e
RMSD bond length	0.003
RMSD bond angle	0.682
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3228)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.938	2.384
High resolution limit [Å]	2.302	2.302
Rmerge	0.139	0.914
Rmeas	0.149	1.007
Rpim	0.054	0.416
Number of reflections	125193	12513
<I/σ(I)>	8.09	1.02
Completeness [%]	99.9	99.17
Redundancy	7.2	5.6
CC(1/2)	0.992	0.445

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