6SI3

p53 cancer mutant Y220S in complex with small-molecule stabilizer PK9301

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	2017-08-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97624
Spacegroup name	P 21 21 21
Unit cell lengths	64.982, 71.298, 105.417
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.566 - 1.400
R-factor	0.1521
Rwork	0.151
R-free	0.17590
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2j1x
RMSD bond length	0.005
RMSD bond angle	0.784
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.058	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.053	0.484
Rmeas	0.059	0.543
Rpim	0.026	0.241
Number of reflections	96281	13900
<I/σ(I)>	13.1	3
Completeness [%]	99.3	99.4
Redundancy	4.7	4.7

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. Soaking buffer: Saturated solution of PK9301 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 KCl.