9QK7

NCS-1 bound to XChem ligand 1

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	2024-03-02
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.921
Spacegroup name	P 1 21 1
Unit cell lengths	50.971, 55.906, 79.783
Unit cell angles	90.00, 99.05, 90.00

Refinement procedure

Resolution	78.790 - 2.150
R-factor	0.2168
Rwork	0.214
R-free	0.26680
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.866
Data reduction software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (v1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.805	2.243
High resolution limit [Å]	1.987	1.987
Number of reflections	19902	995
<I/σ(I)>	6.8
Completeness [%]	90.5
Redundancy	6.7
CC(1/2)	0.991	0.644

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