3ZME

Structure of the p53 core domain mutant Y220C bound to the small molecule PhiKan7242

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	65.138, 71.023, 105.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.967 - 1.350
R-factor	0.1556
Rwork	0.155
R-free	0.17520
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.006
RMSD bond angle	1.082
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.600	1.420
High resolution limit [Å]	1.350	1.350
Rmerge	0.050	0.540
Number of reflections	107334
<I/σ(I)>	17.6	3.5
Completeness [%]	99.7	99
Redundancy	5.4	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	294	CRYSTALLIZATION CONDITIONS: SITTING-DROP VAPOR DIFFUSION AT 21 DEGREE C. 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: 40 MM COMPOUND (PK7204) 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. SOAKING TIME: 3 HOURS.