6SIO

Fragment AZ-017 binding at the p53pT387/14-3-3 sigma interface

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-02
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	82.408, 112.192, 62.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.618 - 1.604
Rwork	0.164
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moc
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.620	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.049	0.221
Number of reflections	29121	1913
<I/σ(I)>	21.7	3.3
Completeness [%]	75.8	35.1
Redundancy	4.7	1.7
CC(1/2)	0.999	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1M Hepes, pH7.5, 27%PEG, 5% Glycerol, 0.2M Calcium Chloride, 2mM DTT