5M53

Nek2 bound to arylaminopurine inhibitor 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	56.416, 73.491, 74.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.745 - 1.900
R-factor	0.1978
Rwork	0.196
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w5a
RMSD bond length	0.007
RMSD bond angle	1.078
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.500	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.061	0.382
Number of reflections	24327
<I/σ(I)>	13.2	3
Completeness [%]	97.4	86.3
Redundancy	3.4	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	3 % PEG 8000, 50 mM Tris pH 8.5