7BIQ

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-180

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976284
Spacegroup name	C 2 2 21
Unit cell lengths	82.426, 112.440, 62.457
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.519 - 1.200
R-factor	0.1673
Rwork	0.167
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
RMSD bond length	0.019
RMSD bond angle	1.447
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]	66.480	66.480	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.039	0.036	0.391
Rmeas	0.041	0.037	0.408
Rpim	0.011	0.011	0.113
Number of reflections	90625	643	4418
<I/σ(I)>	29.9	5.7
Completeness [%]	100.0	100	100
Redundancy	12.8	11.7	12.8
CC(1/2)	1.000	0.998	0.970

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