5O1F

p53 cancer mutant Y220C in complex with compound MB582

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)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	64.999, 71.057, 105.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.400 - 1.380
R-factor	0.1476
Rwork	0.147
R-free	0.16710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2j1x
RMSD bond length	0.005
RMSD bond angle	0.809
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.400	1.450
High resolution limit [Å]	1.380	1.380
Rmerge	0.053	0.540
Number of reflections	100291
<I/σ(I)>	14.7	3.5
Completeness [%]	99.7	99.9
Redundancy	4.5	4.4

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.