6YP2

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-011

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-01
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.384, 112.219, 62.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.769 - 1.800
R-factor	0.1779
Rwork	0.176
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
RMSD bond length	0.009
RMSD bond angle	0.875
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.770	41.770	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.064	0.016	0.249
Rmeas	0.076	0.019	0.310
Rpim	0.040	0.010	0.180
Total number of observations		633	3484
Number of reflections	26657	232	1450
<I/σ(I)>	13.9	58.2	2.6
Completeness [%]	98.1	91.5	90.4
Redundancy	3.1	2.7	2.4
CC(1/2)	0.997	1.000	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol