7B4G

Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R282W mutant bound to DNA: R282W-MQ (II)

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	2009-03-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	137.439, 49.859, 34.050
Unit cell angles	90.00, 93.71, 90.00

Refinement procedure

Resolution	34.290 - 1.860
R-factor	0.1528
Rwork	0.147
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ac0
RMSD bond length	0.007
RMSD bond angle	0.948
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]	40.000	40.000	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge	0.088	0.045	0.482
Rmeas	0.104	0.054	0.569
Rpim	0.055	0.029	0.300
Total number of observations	66152
Number of reflections	18811	1015	922
<I/σ(I)>	7.7
Completeness [%]	96.2	99.1	91.9
Redundancy	3.5	3.4	3.4
CC(1/2)		0.998	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		292	Protein/DNA ratio 1:1.5, 0.2M Sodium Acetate, 20% w/v PEG 3350