6YPL

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-037

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	82.667, 112.708, 62.765
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.659 - 1.800
R-factor	0.1976
Rwork	0.196
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
RMSD bond length	0.003
RMSD bond angle	0.605
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]	66.660	66.660	1.840
High resolution limit [Å]	1.800	8.990	1.800
Rmerge	0.071	0.018	0.289
Rmeas	0.077	0.020	0.325
Rpim	0.031	0.009	0.146
Total number of observations		1351	7202
Number of reflections	27597	265	1542
<I/σ(I)>	17.1	43.1	3.2
Completeness [%]	99.8	99.5	95.9
Redundancy	6.2	5.1	4.7
CC(1/2)	0.999	1.000	0.947

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