9BR4

Crystal structure of p53 Y220C mutant in complex with PC-9859

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-06
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	64.720, 70.980, 104.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.820 - 1.700
R-factor	0.1549
Rwork	0.154
R-free	0.17470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.893
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.824	47.824	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.071	0.027	0.481
Rmeas	0.077	0.030	0.547
Total number of observations	318418
Number of reflections	53800	698	3844
<I/σ(I)>	18.27	43.38	3.43
Completeness [%]	99.7	97.8	97.3
Redundancy	5.919	5.269	4.301
CC(1/2)	0.999	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	p53, at 6.93mg/ml; Optimization screen PMV1-opt1 e2: 18% PEG 8000, 20% glycerol, 20mM K2HPO4; protein + 1mM compound PC-8959; cryo: direct; crystal tracking ID 272674 e2, puck mqj6-10