6JJR

Crystal structure of human chitotriosidase-1 (hChit1) catalytic domain in complex with compound 2-8-14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97778
Spacegroup name	P 2 21 21
Unit cell lengths	42.295, 86.161, 105.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.081 - 1.834
R-factor	0.169
Rwork	0.167
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wk9
RMSD bond length	0.007
RMSD bond angle	0.804
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.081	1.840
High resolution limit [Å]	1.810	1.810
Number of reflections	33762	1583
<I/σ(I)>	15.17	1.81
Completeness [%]	85.1
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	277	25% (w/v) polyethylene glycol (PEG) 3350, 0.2 M potassium sodium tartrate (PST) pH 7.2