7B4H

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 (III)

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	2014-04-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97600
Spacegroup name	C 1 2 1
Unit cell lengths	137.564, 50.104, 34.100
Unit cell angles	90.00, 92.97, 90.00

Refinement procedure

Resolution	47.070 - 1.390
R-factor	0.1708
Rwork	0.169
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ac0
RMSD bond length	0.004
RMSD bond angle	0.875
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]	49.000	49.000	1.410
High resolution limit [Å]	1.390	3.770	1.390
Rmerge	0.093	0.067	0.559
Rmeas	0.100	0.072	0.604
Rpim	0.036	0.027	0.225
Total number of observations	339531
Number of reflections	46808	2418	2318
<I/σ(I)>	6.1
Completeness [%]	99.7	99.8	99.2
Redundancy	7.3	7.3	6.7
CC(1/2)		0.995	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		292	Protein/DNA ratio 1:2.4, 0.1M TRIS pH=8.5, 2% Tacsimate(TM) pH=8.0, 16% w/v PEG 3350