8CB6

Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in covalent complex with TAMRA tagged 1,6-Epi-cylcophellitol aziridine activity based probe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980112
Spacegroup name	P 21 21 21
Unit cell lengths	97.340, 102.945, 129.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.670 - 1.900
R-factor	0.15015
Rwork	0.149
R-free	0.17786
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5nn3
RMSD bond length	0.010
RMSD bond angle	1.572
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	REFMAC (7.1.015)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.670	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.130	1.675
Rmeas	0.135	1.739
Rpim	0.036	0.465
Total number of observations	1418173	70368
Number of reflections	103337	5053
<I/σ(I)>	14.5	1.9
Completeness [%]	100.0
Redundancy	13.7	13.9
CC(1/2)	0.999	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1.9 M AMMONIUM SULPHATE, 0.1 M HEPES, 2% V/V PEG400