7B4F

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

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	137.210, 49.743, 33.816
Unit cell angles	90.00, 93.36, 90.00

Refinement procedure

Resolution	18.420 - 1.780
R-factor	0.1592
Rwork	0.155
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ac0
RMSD bond length	0.004
RMSD bond angle	0.723
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]	21.000	21.000	1.810
High resolution limit [Å]	1.780	4.810	1.780
Rmerge	0.067	0.031	0.452
Rmeas	0.076	0.035	0.509
Rpim	0.034	0.016	0.233
Total number of observations	100983
Number of reflections	21071	1130	961
<I/σ(I)>	11.8
Completeness [%]	95.9	98.8	92.3
Redundancy	4.8	4.6	4.6
CC(1/2)		0.999	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		292	Protein/DNA ratio 1:1.5, 0.03M Citric acid, 0.07M BIS-TRIS propane pH=7.6, 20% w/v PEG 3350