8R42

Structure of CHI3L1 in complex with inhibititor 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	I 21 21 21
Unit cell lengths	109.480, 121.890, 136.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.900 - 2.320
R-factor	0.207
Rwork	0.205
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.727
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.900	2.460
High resolution limit [Å]	2.320	2.320
Number of reflections	39830	6310
<I/σ(I)>	17.6
Completeness [%]	99.9
Redundancy	6.8
CC(1/2)	0.999	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	17% (v/w) PEG 4000, 0.1 M sodium citrate pH 4.6, 0.2 M ammonium sulfate and 0.1 M DTT