7B46

Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human wild-type p53DBD bound to DNA and MQ: wt-DNA-MQ (P1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97200
Spacegroup name	P 1
Unit cell lengths	54.867, 58.312, 78.122
Unit cell angles	82.88, 87.47, 72.81

Refinement procedure

Resolution	47.730 - 2.020
R-factor	0.1803
Rwork	0.179
R-free	0.20340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ac0
RMSD bond length	0.006
RMSD bond angle	0.869
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	2.000	5.480	2.020
Rmerge	0.082	0.058	0.413
Rmeas	0.098	0.069	0.499
Rpim	0.054	0.037	0.276
Number of reflections	58675	2977	2893
<I/σ(I)>	7.4
Completeness [%]	95.5	96.8	94.1
Redundancy	3.2	3.3	3.1
CC(1/2)		0.992	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		292	Protein/DNA ratio 1:2.4, 0.1M DL-Malic acid pH=7.0, 19% w/v PEG 3350