6NV2

14-3-3 sigma with RelA/p65 binding site pS45 in complex with DP005

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.03320
Spacegroup name	C 2 2 21
Unit cell lengths	82.150, 112.070, 62.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.468 - 1.130
R-factor	0.1614
Rwork	0.161
R-free	0.17950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mhr
RMSD bond length	0.011
RMSD bond angle	1.395
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.470	1.150
High resolution limit [Å]	1.130	1.130
Rmerge	0.046	0.217
Rmeas	0.054	0.258
Rpim	0.029
Number of reflections	352244
<I/σ(I)>	15.1	4.4
Completeness [%]	98.9	99.1
Redundancy	3.3
CC(1/2)	0.995	0.929

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