9QKF

NCS-1 bound to XChem ligand 9

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-01
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.921
Spacegroup name	P 1 21 1
Unit cell lengths	50.326, 55.998, 79.729
Unit cell angles	90.00, 100.49, 90.00

Refinement procedure

Resolution	78.400 - 2.150
R-factor	0.2095
Rwork	0.206
R-free	0.26640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.716
Phasing software	PHASER
Refinement software	PHENIX (v1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.400	2.504
High resolution limit [Å]	2.147	2.147
Number of reflections	13391	670
<I/σ(I)>	4.3
Completeness [%]	89.5
Redundancy	4.3
CC(1/2)	0.983	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M sodium cacodylate trihydrate pH 6.5, 0.2 M sodium acetate trihydrate, 30% (v/v) polyethylene glycol 8000