9QKD

NCS-1 bound to XChem ligand 7

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	53.896, 55.637, 77.382
Unit cell angles	90.00, 93.84, 90.00

Refinement procedure

Resolution	45.580 - 2.000
R-factor	0.2489
Rwork	0.246
R-free	0.29850
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.820
Data reduction software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.210	2.022
High resolution limit [Å]	1.770	1.774
Number of reflections	21045	1052
<I/σ(I)>	6.8	1.6
Completeness [%]	91.9
Redundancy	6.6
CC(1/2)	0.992	0.642

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