6YP3

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-028

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-16
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.498, 112.220, 62.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.768 - 1.800
R-factor	0.1826
Rwork	0.181
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
RMSD bond length	0.004
RMSD bond angle	0.621
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	8.990	1.800
Rmerge	0.082	0.018	0.350
Rmeas	0.090	0.020	0.399
Rpim	0.036	0.009	0.187
Total number of observations		1294	6134
Number of reflections	27260	261	1514
<I/σ(I)>	17.9	73	2.8
Completeness [%]	99.6	99	93.8
Redundancy	6.1	5	4.1
CC(1/2)	0.998	1.000	0.886

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