7KAD

Co-crystal structure of alpha glucosidase with compound 6

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	102.689, 102.689, 240.275
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.277 - 2.506
R-factor	0.173
Rwork	0.172
R-free	0.20340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f0e
RMSD bond length	0.003
RMSD bond angle	0.651
Data reduction software	HKL-2000 (v717.1)
Data scaling software	HKL-2000 (v717.1)
Phasing software	PHENIX (1.14_3228)
Refinement software	PHENIX (1.14_3228)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.277	2.596
High resolution limit [Å]	2.506	2.506
Rmerge	0.151	1.122
Rmeas	0.161	1.194
Rpim	0.055	0.406
Number of reflections	97233	9617
<I/σ(I)>	8.42	1.03
Completeness [%]	99.9	100
Redundancy	8.4	8.5
CC(1/2)	0.992	0.613

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)