5NRF

Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7i

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8
Spacegroup name	P 21 21 2
Unit cell lengths	85.644, 105.997, 42.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.929 - 1.447
R-factor	0.1453
Rwork	0.144
R-free	0.16930
RMSD bond length	0.005
RMSD bond angle	1.169
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_1255)

Data quality characteristics

	Overall
Low resolution limit [Å]	28.930
High resolution limit [Å]	1.440
Number of reflections	67782
<I/σ(I)>	26.32
Completeness [%]	97.7
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	25% (w/v) polyethylene glycol (PEG) 3350, 200 mM potassium sodium tartrate (PST) at pH 7.2