6MYN

Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to inhibitor R7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-08-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9173
Spacegroup name	P 43
Unit cell lengths	143.220, 143.220, 46.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.191 - 2.744
R-factor	0.1871
Rwork	0.179
R-free	0.25500
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.128
Data reduction software	DENZO
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829_final)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.150	44.150	2.820
High resolution limit [Å]	2.744	12.270	2.744
Rmerge		0.024	0.690
Rmeas	0.106	0.029	0.816
Rpim	0.041	0.012	0.310
Number of reflections	25142	316	1828
<I/σ(I)>	16	27	1.1
Completeness [%]	99.9	98.2	100
Redundancy	6.6	6.1	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	277	100 mM sodium citrate tribasic dihydrate (pH 6.2), 0.5 M ammonium sulfate, 0.9 M lithium sulfate