2VUK

Structure of the p53 core domain mutant Y220C bound to the stabilizing small-molecule drug PhiKan083

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-07
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	65.093, 71.234, 105.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.100 - 1.500
R-factor	0.186
Rwork	0.186
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j1x
RMSD bond length	0.009
RMSD bond angle	1.500
Phasing software	CNS
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.100	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.070	0.230
Number of reflections	76025
<I/σ(I)>	17.7	5.6
Completeness [%]	96.6	83.4
Redundancy	5.6	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	294	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 % PEG 4000, 5 MM DTT. CRYSTALS WERE SOAKED WITH 10 MM PHIKAN083 IN CRYO BUFFER CONTAINING 100 MM HEPES PH 7.2, 10 MM SODIUM PHOSPHATE PH 7.2, 19 % PEG 4000, 20 % GLYCEROL, 150 MM KCL.