7AZ1

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1013

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97627
Spacegroup name	C 2 2 21
Unit cell lengths	82.254, 111.748, 62.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.443 - 1.150
R-factor	0.1832
Rwork	0.183
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aog
RMSD bond length	0.005
RMSD bond angle	0.765
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.443	45.443	1.170
High resolution limit [Å]	1.150	6.300	1.150
Rmerge	0.017	0.016	0.386
Rmeas	0.024	0.023	0.546
Rpim	0.017	0.016	0.386
Number of reflections	101961	699	4964
<I/σ(I)>	11.8
Completeness [%]	100.0	99.5	99.6
Redundancy	1.9	1.7	2
CC(1/2)	1.000	1.000	0.737

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