6YR6

14-3-3 sigma in complex with hDM2-186 peptide

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	2020-02-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	63.225, 74.569, 77.973
Unit cell angles	98.43, 111.09, 93.12

Refinement procedure

Resolution	56.899 - 1.750
R-factor	0.1998
Rwork	0.199
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dat
RMSD bond length	0.004
RMSD bond angle	0.636
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]	73.260	73.260	1.780
High resolution limit [Å]	1.750	9.590	1.750
Rmerge	0.065	0.050	0.577
Rmeas	0.078	0.059	0.685
Rpim	0.042	0.032	0.365
Number of reflections	127735	767	6254
<I/σ(I)>	10.2
Completeness [%]	97.0	95	95.6
Redundancy	3.5	3.5	3.5
CC(1/2)	0.988	0.988	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2M Sodium iodide, 0.1M Bis-Tris propane pH7.5, 20% PEG3350