8PWK

human HINT1 in complex with compound AT8003

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	77.961, 46.450, 63.771
Unit cell angles	90.00, 94.98, 90.00

Refinement procedure

Resolution	39.860 - 2.095
R-factor	0.1926
Rwork	0.190
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	autoPROC (1.0.5 (20230222))
Data scaling software	autoPROC
Phasing software	MOLREP (11.9.02; 28.02.2022)
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.864	2.132
High resolution limit [Å]	2.095	2.095
Rmerge	0.116	0.545
Rmeas	0.125	0.592
Rpim	0.047	0.227
Number of reflections	12964	657
<I/σ(I)>	10.6	3.3
Completeness [%]	95.8	96.8
Redundancy	6.9	6.4
CC(1/2)	0.995	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	30-50% PEG 2K MME 0,1M Sodium cacodylate