37HF

PCSK9 bound to small molecule inhibitor AZD-0780

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-17
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.91508
Spacegroup name	P 21 2 21
Unit cell lengths	106.990, 109.447, 122.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.447 - 2.072
R-factor	0.331
Rwork	0.327
R-free	0.40500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qtw
RMSD bond length	0.002
RMSD bond angle	0.802
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0431)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.450	2.450
High resolution limit [Å]	2.070	2.070
Rmerge	0.540	1.670
Rmeas	0.590	1.830
Rpim	0.240	0.740
Number of reflections	35755	1788
<I/σ(I)>	4.2	1.6
Completeness [%]	40.6	5.2
Redundancy	11.5	11.2
CC(1/2)	0.980	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	293.15	0.10 M MD - Buffer System 1, pH 5.80, 13.00 % MD - Precipitant Mix 2, 2.50 % (v/v) MD - Cryopolyols , 90.00 mM MD - LiNaK Mix