6ZE8

Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound OATD-01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	87.325, 93.744, 281.642
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.340 - 1.500
R-factor	0.1232
Rwork	0.123
R-free	0.16790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wb0
RMSD bond length	0.013
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHELXS
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.340	1.590
High resolution limit [Å]	1.500	1.500
Number of reflections	368697	58064
<I/σ(I)>	17.04
Completeness [%]	99.6	97.7
Redundancy	7.3
CC(1/2)	0.999	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	291	31% (w/v) polyethylene glycol (PEG) 3350, 200 mM potassium sodium tartrate (PST)