7O3S

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-045

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-09
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.460, 112.196, 62.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.410 - 2.000
R-factor	0.1743
Rwork	0.173
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.410	34.410	2.050
High resolution limit [Å]	2.000	8.950	2.000
Rmerge	0.071	0.023	0.277
Rmeas	0.079	0.025	0.392
Rpim	0.034	0.011	0.277
Total number of observations		1283	201
Number of reflections	17341	261	186
<I/σ(I)>	16.9	49.3	2
Completeness [%]	87.0	98.7	13.2
Redundancy	4.8	4.9	1.1
CC(1/2)	0.997	1.000	0.906

Crystallization Conditions

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