10JV

Crystal structure of human CHI3L1 in complex with the CHI-DEL small molecule

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-09-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	108.956, 122.309, 136.304
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.580 - 2.810
R-factor	0.2168
Rwork	0.215
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.679
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.580	2.960
High resolution limit [Å]	2.810	2.810
Rmerge	0.262	1.196
Rmeas	0.296	1.356
Rpim	0.134	0.626
Total number of observations	253361	38083
Number of reflections	45095	6515
<I/σ(I)>	5.9	2.4
Completeness [%]	99.9
Redundancy	5.6	5.8
CC(1/2)	0.948	0.418

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.2 M sodium nitrate, 20% (w/v) PEG 3,350