9QKM

NCS-1 bound to XChem ligand 16

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	54.468, 55.618, 76.745
Unit cell angles	90.00, 93.41, 90.00

Refinement procedure

Resolution	76.610 - 2.260
R-factor	0.2166
Rwork	0.214
R-free	0.26730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.836
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.610	2.456
High resolution limit [Å]	2.183	2.183
Number of reflections	12758	638
<I/σ(I)>	4.2	1.5
Completeness [%]	90.5
Redundancy	3.6
CC(1/2)	0.990	0.654

Crystallization Conditions

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