6G4Z

Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 43
Unit cell lengths	144.830, 144.830, 46.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.210 - 2.840
R-factor	0.237
Rwork	0.234
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g3e
RMSD bond length	0.005
RMSD bond angle	1.052
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.210	2.910
High resolution limit [Å]	2.840	2.840
Rmerge	0.104	0.745
Number of reflections	21715	10567
<I/σ(I)>	11.7
Completeness [%]	98.1	99.9
Redundancy	6.1	6.1
CC(1/2)	0.981	0.840

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