9QKA

NCS-1 bound to XChem ligand 4

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	51.209, 55.939, 80.401
Unit cell angles	90.00, 99.80, 90.00

Refinement procedure

Resolution	46.270 - 2.820
R-factor	0.2428
Rwork	0.241
R-free	0.27750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.732
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.270	2.960
High resolution limit [Å]	2.810	2.810
Number of reflections	11044	1574
<I/σ(I)>	2.8
Completeness [%]	99.7	98.3
Redundancy	3.8	3.8
CC(1/2)	0.901	0.352

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