9GUZ

NCS-1 bound to FDA ligand 2

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	2023-02-28
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.921
Spacegroup name	P 1 21 1
Unit cell lengths	55.139, 55.738, 76.686
Unit cell angles	90.00, 94.40, 90.00

Refinement procedure

Resolution	54.980 - 2.280
R-factor	0.2113
Rwork	0.209
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.740
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1-5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.460	2.626
High resolution limit [Å]	2.280	2.285
Number of reflections	59870	3237
<I/σ(I)>	5.3
Completeness [%]	90.2
Redundancy	5.7
CC(1/2)	0.980	0.609

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