8OMV

Crystal structure of the constitutively active S117E/S181E mutant of human IKK2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	226.293, 136.802, 204.358
Unit cell angles	90.00, 91.45, 90.00

Refinement procedure

Resolution	63.250 - 4.160
R-factor	0.2592
Rwork	0.257
R-free	0.29910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.569
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.250	63.250	4.390
High resolution limit [Å]	4.140	12.200	4.140
Rmerge	0.275	0.065	9.990
Rmeas	0.298	0.073	11.056
Number of reflections	47432	1913	7278
<I/σ(I)>	3.67
Completeness [%]	99.1
Redundancy	6.99
CC(1/2)	0.995	0.996	0.040

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	1.6M (NH4)2SO4, 0.1M Bis-Tris HCl pH 6.5, 10% 2-propanol