5O1A

p53 cancer mutant Y220C in complex with compound MB240

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	2014-05-26
Detector	DECTRIS PILATUS3 R CdTe 300K-W
Wavelength(s)	0.979490
Spacegroup name	P 21 21 21
Unit cell lengths	65.156, 71.087, 105.264
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.456 - 1.440
R-factor	0.1499
Rwork	0.148
R-free	0.17830
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2j1x
RMSD bond length	0.005
RMSD bond angle	0.813
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.500	1.520
High resolution limit [Å]	1.440	1.440
Rmerge	0.052	0.460
Number of reflections	87871
<I/σ(I)>	14.3	3.4
Completeness [%]	98.8	99
Redundancy	4.8	4.8

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.