9GTO

NCS-1 bound to a FDA ligand 1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.873
Spacegroup name	C 1 2 1
Unit cell lengths	111.110, 34.501, 55.338
Unit cell angles	90.00, 95.86, 90.00

Refinement procedure

Resolution	37.150 - 2.300
R-factor	0.2145
Rwork	0.213
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.458
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]	55.265	2.355
High resolution limit [Å]	2.141	2.141
Rmerge	0.198	1.751
Number of reflections	25602	1388
<I/σ(I)>	4.7
Completeness [%]	85.9
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	70 % MPD, 100 mM HEPES pH 7.5