8A32

p53 cancer mutant Y220C in complex with iodophenol-based small-molecule stabilizer JC769

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	2020-12-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999998
Spacegroup name	P 21 21 21
Unit cell lengths	65.119, 71.072, 105.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.010 - 1.470
R-factor	0.165252272307
Rwork	0.164
R-free	0.19266
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6shz
RMSD bond length	0.006
RMSD bond angle	0.839
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.010	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.061
Number of reflections	83639	4093
<I/σ(I)>	15.5	1.7
Completeness [%]	99.9	99.9
Redundancy	6	6.2
CC(1/2)	0.999	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Protein solution: 5.7 mg/ml protein in 25 mM sodium phosphate, pH 7.2, 150 mm NaCl, 0.5 mM TCEP. Reservoir buffer: 100 mm HEPES, pH 7.2, 19% (w/v) polyethylene glycol 4000, 5 mm DTT. Soaking buffer: 20 mM compound in 100 mm HEPES, pH 7.2, 10 mM sodium phosphate, pH 7.2, 19% (w/v) polyethylene glycol 4000, 20 % (v/v) glycerol, 150 mm NaCl.