5O1I

p53 cancer mutant Y220C in complex with compound MB710

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979490
Spacegroup name	P 21 21 21
Unit cell lengths	65.004, 71.087, 105.226
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.559 - 1.400
R-factor	0.1589
Rwork	0.157
R-free	0.18670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2j1x
RMSD bond length	0.006
RMSD bond angle	0.817
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.600	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.056	0.490
Number of reflections	96489
<I/σ(I)>	15.7	3.1
Completeness [%]	99.9	99.7
Redundancy	5.5	5.3

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 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 KCl.