5T8P

Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 43
Unit cell lengths	142.850, 142.850, 45.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.430 - 2.320
R-factor	0.183
Rwork	0.181
R-free	0.23200
RMSD bond length	0.011
RMSD bond angle	1.519
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.430	2.380
High resolution limit [Å]	2.320	2.320
Rmerge	0.080	0.692
Number of reflections	40214
<I/σ(I)>	14.8	2.8
Completeness [%]	100.0	100
Redundancy	6.6	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	277	0.3-0.9M ammonium sulphate, 0.05-0.1M sodium citrate, 0.7-1.0M Lithium sulphate