7BGV

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1012

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-29
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.515, 112.532, 62.778
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.257 - 1.683
R-factor	0.2147
Rwork	0.213
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aog
RMSD bond length	0.002
RMSD bond angle	0.443
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]	41.260	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.160	0.570
Rmeas	0.175	0.751
Rpim	0.071	0.482
Number of reflections	31746	1012
<I/σ(I)>	5.7	0.9
Completeness [%]	94.8	61.5
Redundancy	5.4
CC(1/2)	0.991	0.681

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