7AOG

14-3-3 sigma in complex with Pin1 binding site pS72

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	2019-06-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	82.426, 112.058, 62.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.029 - 1.500
R-factor	0.1662
Rwork	0.165
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mhr
RMSD bond length	0.008
RMSD bond angle	0.905
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.650	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.055	0.736
Rmeas	0.058	0.859
Rpim	0.017	0.425
Number of reflections	44552	1508
<I/σ(I)>	20.1	1.6
Completeness [%]	95.1	64.3
Redundancy	10.5	3.8
CC(1/2)	0.999	0.527

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