2XKD

Structure of Nek2 bound to aminopyrazine compound 12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	C 1 2 1
Unit cell lengths	100.280, 57.060, 73.760
Unit cell angles	90.00, 127.61, 90.00

Refinement procedure

Resolution	31.289 - 1.960
R-factor	0.1828
Rwork	0.181
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wqo
RMSD bond length	0.006
RMSD bond angle	0.983
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.950	2.070
High resolution limit [Å]	1.960	1.960
Rmerge	0.069	0.239
Number of reflections	21360
<I/σ(I)>	12.2	4.4
Completeness [%]	89.6	98.2
Redundancy	3.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1