7AYF

14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-110

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-17
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.312, 112.002, 62.673
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.163 - 1.752
R-factor	0.176
Rwork	0.174
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aog
RMSD bond length	0.006
RMSD bond angle	0.754
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.163	1.780
High resolution limit [Å]	1.752	1.752
Rmerge	0.161	0.641
Rmeas	0.176	0.738
Rpim	0.070	0.356
Number of reflections	28956	1089
<I/σ(I)>	7.9	1.8
Completeness [%]	98.1	74
Redundancy	6	3.7
CC(1/2)	0.993	0.673

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