6ZNC

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 (I)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	137.744, 49.537, 34.066
Unit cell angles	90.00, 92.79, 90.00

Refinement procedure

Resolution	46.610 - 1.640
R-factor	0.1626
Rwork	0.161
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ac0
RMSD bond length	0.011
RMSD bond angle	1.226
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]	50.000	50.000	1.680
High resolution limit [Å]	1.640	4.480	1.650
Rmerge	0.070	0.043	0.515
Rmeas	0.077	0.047	0.562
Rpim	0.030	0.019	0.221
Number of reflections	27447	1438	1339
<I/σ(I)>	8.4
Completeness [%]	98.4	98.6	98.3
Redundancy	6.1	6.1	6.1
CC(1/2)		0.998	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		292	Protein/DNA ratio 1:2.4, TRIS pH=8.5 100mM, 2.0% Tacsimate(tm) pH=8.0, 16% w/v PEG 3350