9NIR

Human Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (ENPP3) inhibitor complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 43 21 2
Unit cell lengths	72.932, 72.932, 382.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.684 - 2.700
Rwork	0.270
R-free	0.33330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.062
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.450	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.209	0.852
Rpim	0.111	0.456
Number of reflections	28447	4110
<I/σ(I)>	5.4	1.8
Completeness [%]	96.7	98.4
Redundancy	4.3	4.2
CC(1/2)	0.968	0.495

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	PEG 1500