5O1E

p53 cancer mutant Y220C im complex with compound MB577

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	2015-05-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.976250
Spacegroup name	P 21 21 21
Unit cell lengths	65.078, 71.176, 105.185
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.474 - 1.300
R-factor	0.1499
Rwork	0.149
R-free	0.16470
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.841
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.600	1.370
High resolution limit [Å]	1.300	1.300
Rmerge	0.050	0.580
Number of reflections	120220
<I/σ(I)>	13.7	2.7
Completeness [%]	99.8	99.9
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: 30 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 KCl.