7KRY

Co-crystal structure of alpha glucosidase with compound 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-27
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9792
Spacegroup name	P 32
Unit cell lengths	102.923, 102.923, 240.215
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.800 - 2.550
R-factor	0.1818
Rwork	0.181
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f0e
RMSD bond length	0.007
RMSD bond angle	0.988
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]	49.800	2.644
High resolution limit [Å]	2.550	2.550
Rpim	0.064	0.509
Number of reflections	92459	9308
<I/σ(I)>	11.21	1.11
Completeness [%]	100.0	99.89
Redundancy	7.6	6.8
CC(1/2)	0.989	0.553

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)