6S75

Crystal structure of Nek7 bound to compound 51

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96861
Spacegroup name	P 1 21 1
Unit cell lengths	50.405, 168.971, 84.565
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	75.620 - 3.300
R-factor	0.2629
Rwork	0.260
R-free	0.31690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6GT1
RMSD bond length	0.003
RMSD bond angle	0.552
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.620	3.420
High resolution limit [Å]	3.300	3.300
Rmerge	0.078
Number of reflections	21271	1700
<I/σ(I)>	15.28
Completeness [%]	96.5
Redundancy	6.6
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20 % w/v Polyethylene glycol 3,350, 150 mM di-Sodium DL-malate; pH 7.0, 3% w/v 1,6-Hexanediol