6DCX

iASPP-PP-1c structure and targeting of p53

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	110
Detector technology	CCD
Collection date	2014-01-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.07808
Spacegroup name	P 41 21 2
Unit cell lengths	135.462, 135.462, 165.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.870 - 3.408
R-factor	0.1902
Rwork	0.187
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3egg and 2vge
RMSD bond length	0.004
RMSD bond angle	0.683
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.520
High resolution limit [Å]	3.400	7.320	3.400
Rmerge	0.297	0.061	1.747
Rmeas	0.305	0.063	1.794
Rpim	0.068	0.015	0.403
Total number of observations	422651
Number of reflections	21616	2349	2107
<I/σ(I)>	5.2
Completeness [%]	100.0	100	100
Redundancy	19.6	17.9	19.5
CC(1/2)		0.999	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.3	298	Crystals of iASPP 608-828-PP-1ca complex were grown by sitting drop vapor diffusion with a reservoir solution containing 12-15% PEG6000, 0.1 M sodium citrate, pH 5.3 and were improved by seeding by hanging vapor diffusion at room temperature.