8TQD

NF-Kappa-B1 Bound with a Covalent Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 31
Unit cell lengths	57.210, 57.210, 71.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.550 - 2.020
R-factor	0.1837
Rwork	0.182
R-free	0.22665
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.165
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.550	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.075	1.060
Rmeas	0.079	1.116
Rpim	0.024	0.346
Total number of observations	182077	13161
Number of reflections	17269	1278
<I/σ(I)>	17.1	2.3
Completeness [%]	100.0
Redundancy	10.5	10.3
CC(1/2)	0.999	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.1 M Citrate pH5.0, 20%w/v PEG 6000