8ADM

Ternary complex of 14-3-3 sigma, Usp8pS718 phosphopeptide and small molecule stabilizer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	81.095, 96.034, 79.677
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.840 - 1.700
R-factor	0.1866
Rwork	0.185
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ywt
RMSD bond length	0.009
RMSD bond angle	1.105
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.840	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.113	1.032
Number of reflections	34318	1669
<I/σ(I)>	12.1	2.5
Completeness [%]	99.4
Redundancy	13.2
CC(1/2)	0.998	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.1M carboxylic acids (0.2M Sodium formate; 0.2M Ammonium acetate; 0.2M Sodium citrate tribasic dihydrate; 0.2M Sodium potassium tartrate tetrahydrate; 0.2M Sodium oxamate), 0.1M buffer system 1 (Imidazole; MES monohydrate) pH 6.5 and 50% precipitant mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350)