6GGD

p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9324

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	64.893, 71.247, 105.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.529 - 1.400
R-factor	0.150074214253
Rwork	0.149
R-free	0.16997
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2j1x
RMSD bond length	0.005
RMSD bond angle	0.777
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.530	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.050	0.520
Number of reflections	96032
<I/σ(I)>	14.5	2.9
Completeness [%]	99.6	99.9
Redundancy	4.7	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: 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.