9QKC

NCS-1 bound to XChem ligand 6

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	50.551, 56.011, 79.655
Unit cell angles	90.00, 99.48, 90.00

Refinement procedure

Resolution	49.860 - 1.970
R-factor	0.2125
Rwork	0.210
R-free	0.24980
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.701
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.568	2.230
High resolution limit [Å]	1.966	1.966
Number of reflections	18174	909
<I/σ(I)>	7.6
Completeness [%]	91.9
Redundancy	6.3
CC(1/2)	0.981	0.453

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