8AX3

Structure of recombinant human beta-glucocerebrosidase in complex with L-carbaxylosyl fluoride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976230
Spacegroup name	P 1 21 1
Unit cell lengths	52.920, 155.984, 68.036
Unit cell angles	90.00, 101.96, 90.00

Refinement procedure

Resolution	51.824 - 1.590
Rwork	0.182
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8awk
RMSD bond length	0.007
RMSD bond angle	1.417
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.990	1.620
High resolution limit [Å]	1.590	1.590
Rmerge	0.135	1.800
Number of reflections	994940	49937
<I/σ(I)>	8.6	1.1
Completeness [%]	99.6
Redundancy	6.9
CC(1/2)	0.997	0.544

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2 M Na2SO4, 14% (v/v) PEG3350, 0.25 M HEPES, pH 7.0