9ELC

Structure of glucocerebrosidase in complex with a covalent inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-09
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.541
Spacegroup name	C 2 2 21
Unit cell lengths	110.359, 284.811, 91.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.920 - 2.200
R-factor	0.1753
Rwork	0.173
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.676
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.085	0.407
Rpim	0.042	0.310
Number of reflections	73304	2124
<I/σ(I)>	12.8	2.2
Completeness [%]	99.3
Redundancy	4
CC(1/2)	0.995	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M Bis-Tris pH 5.0, 1.6 M ammonium sulfate, and 3% (w/v) sucrose