8C2G

14-3-3 sigma with Pin1 binding site pS72 and covalently bound CV1040

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9724
Spacegroup name	C 2 2 21
Unit cell lengths	82.155, 111.817, 62.682
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.080 - 1.600
R-factor	0.1794
Rwork	0.179
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.552
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.680	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	38472	1873
<I/σ(I)>	41.5	11.8
Completeness [%]	100.0
Redundancy	13.3
CC(1/2)	0.999	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	HEPES, magnesium chloride, calcium chloride, 2-mercaptoethanol, PEG400, glycerol. DMSO