7BDT

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1009

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-29
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.097, 111.945, 62.569
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.971 - 1.750
R-factor	0.171
Rwork	0.169
R-free	0.20170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aog
RMSD bond length	0.007
RMSD bond angle	0.834
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.971	33.970	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.086	0.023	0.449
Rmeas	0.094	0.026	0.496
Rpim	0.036	0.011	0.205
Total number of observations		1267	4576
Number of reflections	26997	248	888
<I/σ(I)>	16.2	37.6	3.3
Completeness [%]	91.9	98.3	56.6
Redundancy	6.4	5.1	5.2
CC(1/2)	0.998	0.999	0.865

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