8A31

p53 cancer mutant Y220C in complex with iodophenol-based small-molecule stabilizer JC694

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	64.981, 71.063, 105.089
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.981 - 1.460
R-factor	0.158944359505
Rwork	0.157
R-free	0.19064
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6shz
RMSD bond length	0.007
RMSD bond angle	0.878
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]	49.500	1.480
High resolution limit [Å]	1.460	1.460
Rmerge	0.062	0.821
Number of reflections	84274	4099
<I/σ(I)>	12.9	2.3
Completeness [%]	99.2	98.2
Redundancy	5.6	5.8
CC(1/2)	0.999	0.911

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.