9BDX

NF-kappaB RelA homo-dimer bound to CG-centric kappaB DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2021-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	113.953, 132.182, 66.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.750 - 3.600
R-factor	0.32411
Rwork	0.321
R-free	0.37422
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ram
RMSD bond length	0.014
RMSD bond angle	2.092
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.660
High resolution limit [Å]	3.600	9.670	3.600
Rmerge	0.470	0.111	1.469
Total number of observations	147520
Number of reflections	12133	687	604
<I/σ(I)>	0.9
Completeness [%]	99.8	100	99.7
Redundancy	12.2	11.6	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG3350, MES, Spermine, beta-octylglucoside