7B4C

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

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 21 1
Unit cell lengths	68.881, 71.083, 84.923
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	42.750 - 1.710
R-factor	0.1505
Rwork	0.149
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ibq
RMSD bond length	0.015
RMSD bond angle	1.934
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.709	4.640	1.710
Rmerge	0.082	0.053	0.626
Rmeas	0.090	0.058	0.690
Rpim	0.036	0.023	0.287
Number of reflections	87231	4542	4326
<I/σ(I)>	6.1
Completeness [%]	98.4	99.4	97
Redundancy	6	6	5.6
CC(1/2)		0.997	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.1	292	0.2M Sodium Fluoride, 20% w/v PEG 3350