7B4D

Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R273C/S240R double mutant bound to DNA and MQ: R273C/S240R-DNA-MQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-10-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	137.587, 50.164, 34.231
Unit cell angles	90.00, 92.60, 90.00

Refinement procedure

Resolution	18.280 - 1.850
R-factor	0.1721
Rwork	0.168
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ac0
RMSD bond length	0.006
RMSD bond angle	1.239
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.880
High resolution limit [Å]	1.850	5.010	1.850
Rmerge	0.057	0.033	0.508
Rmeas	0.061	0.035	0.552
Rpim	0.019	0.011	0.210
Total number of observations	181291
Number of reflections	19150	1026	885
<I/σ(I)>	12.9
Completeness [%]	95.6	97.9	88.1
Redundancy	9.5	9.4	6.2
CC(1/2)		0.999	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.1	292	Protein/DNA ratio 1:2.4, 0.2M Sodium formate, 20% w/v PEG 3350