9QKI

NCS-1 bound to XChem ligand 12

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	54.043, 55.799, 78.744
Unit cell angles	90.00, 95.19, 90.00

Refinement procedure

Resolution	46.380 - 1.900
R-factor	0.2361
Rwork	0.234
R-free	0.28160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	0.992
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.421	2.145
High resolution limit [Å]	1.844	1.844
Number of reflections	19589	979
<I/σ(I)>	7	1.7
Completeness [%]	91.7
Redundancy	6.9
CC(1/2)	0.995	0.670

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