4WKA

Crystal structure of human chitotriosidase-1 catalytic domain at 0.95 A resolution

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	2014-07-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8
Spacegroup name	P 21 21 2
Unit cell lengths	85.327, 103.701, 41.688
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.663 - 0.950
R-factor	0.1129
Rwork	0.112
R-free	0.12270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1guv
RMSD bond length	0.007
RMSD bond angle	1.323
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1702))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	0.980
High resolution limit [Å]	0.950	0.950
Rmerge		0.766
Number of reflections	223038
<I/σ(I)>	36.08	2.57
Completeness [%]	96.0	82.51
Redundancy	12.6	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	23 % (w/v) polyethylene glycol (PEG) 3350, 0.2 M potassium sodium tartrate (PST) at pH 7.2