5NRA

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

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	85.451, 105.579, 42.137
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.592 - 1.267
R-factor	0.1382
Rwork	0.137
R-free	0.16300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wjx
RMSD bond length	0.006
RMSD bond angle	1.123
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]	17.592
High resolution limit [Å]	1.267
Number of reflections	100288
<I/σ(I)>	25.9
Completeness [%]	98.5
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