7NRL

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1032

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-13
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.577, 112.599, 62.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.290 - 1.800
R-factor	0.1875
Rwork	0.185
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aog
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.290	41.260	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.100	0.034	0.410
Rmeas	0.109	0.039	0.464
Rpim	0.044	0.017	0.212
Total number of observations		1751	8668
Number of reflections	27292	353	1947
<I/σ(I)>	12.1	25.2	3.2
Completeness [%]	99.8	99.1	97.7
Redundancy	6	5	4.5
CC(1/2)	0.997	0.997	0.895

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