9QKB

NCS-1 bound to XChem ligand 5

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]	277
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	50.583, 55.863, 79.963
Unit cell angles	90.00, 100.02, 90.00

Refinement procedure

Resolution	49.810 - 2.010
R-factor	0.2181
Rwork	0.216
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.732
Phasing software	PHASER
Refinement software	PHENIX (v1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.745	2.210
High resolution limit [Å]	2.010	2.011
Number of reflections	19318	966
<I/σ(I)>	5.7
Completeness [%]	90.9
Redundancy	5
CC(1/2)	0.986	0.845

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