8U7C

Engineered NEMO minimal IKK-binding domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	P 1
Unit cell lengths	37.514, 40.892, 50.150
Unit cell angles	92.62, 106.14, 98.87

Refinement procedure

Resolution	40.230 - 1.440
R-factor	0.1746
Rwork	0.173
R-free	0.20200
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.503
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.960	1.610
High resolution limit [Å]	1.440	1.440
Rmerge	0.172
Rpim	0.086
Number of reflections	31670	1584
<I/σ(I)>	7.6	1.7
Completeness [%]	91.2	58
Redundancy	9.4	6.3
CC(1/2)	0.996	0.426

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Morpheus Buffer System 4 pH 6.5 (MOPSO, bis-tris), Morpheus Precipitant Mix (1,5-pentanediol, PEG 8000), lanthanides mix (erbium (III) chloride hexahydrate, terbium (III) chloride hexahydrate, ytterbium (III) chloride hexahydrate, yttrium (III) chloride hexahydrate), L-proline