6SGK

Nek2 kinase bound to inhibitor 102

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2009-02-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97950
Spacegroup name	C 1 2 1
Unit cell lengths	98.730, 56.860, 73.190
Unit cell angles	90.00, 128.28, 90.00

Refinement procedure

Resolution	28.430 - 2.000
R-factor	0.1969
Rwork	0.195
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w5a
RMSD bond length	0.006
RMSD bond angle	0.798
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.760	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.198	0.539
Rpim	0.130	0.353
Number of reflections	21397	3122
<I/σ(I)>	4	1.8
Completeness [%]	98.9
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	50 mM Tris pH 8.5, 3% PEG 8000