6S9Q

Fragment AZ-004 binding at a primary and secondary site in a p53pT387/14-3-3 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	82.105, 111.850, 62.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.520 - 1.690
R-factor	0.1941
Rwork	0.193
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moc
RMSD bond length	0.009
RMSD bond angle	1.035
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.700	1.780
High resolution limit [Å]	1.690	1.690
Rmerge	0.138	0.857
Rmeas	0.151	0.953
Rpim	0.059	0.405
Number of reflections	28198	2031
<I/σ(I)>	13.5	2.2
Completeness [%]	86.0	43.5
Redundancy	6.4	4.7
CC(1/2)	0.992	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1M Hepes, pH7.5, 27%PEG, 5% Glycerol, 0.2M Calcium Chloride, 2mM DTT.