6QI4

NCS-1 bound to a ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.978979
Spacegroup name	P 1 21 1
Unit cell lengths	53.729, 55.603, 77.725
Unit cell angles	90.00, 94.97, 90.00

Refinement procedure

Resolution	42.347 - 1.780
R-factor	0.2145
Rwork	0.213
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g8i
RMSD bond length	0.014
RMSD bond angle	1.303
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.350	1.800
High resolution limit [Å]	1.780	1.780
Rpim	0.045	1.129
Number of reflections	43813
<I/σ(I)>	8.5
Completeness [%]	99.6
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.1 M sodium cacodylate trihydrate pH 6.5, 0.2 M sodium acetate trihydrate, 30% (v/v) polyethylene glycol 8000