6SI4

p53 cancer mutant Y220S in complex with small-molecule stabilizer PK9323

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999998
Spacegroup name	P 21 21 21
Unit cell lengths	65.220, 71.193, 105.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.295 - 1.800
R-factor	0.1919
Rwork	0.190
R-free	0.22470
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2j1x
RMSD bond length	0.006
RMSD bond angle	0.780
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.090	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.089	0.541
Rmeas	0.101	0.615
Rpim	0.048	0.286
Total number of observations	198228
Number of reflections	45643	2709
<I/σ(I)>	8.9	2.5
Completeness [%]	99.1	99.9
Redundancy	4.3	4.4
CC(1/2)	0.996	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Protein solution: 6 mg/ml protein in 25 mM sodium phosphate, ph 7.2, 150 mm KCl, 5 mm DTT. Reservoir buffer: 100 mm HEPES, pH 7.2, 19% (w/v) polyethylene glycol 4000, 5 mm DTT, 2 mM PK9323.