6RX2

Fragment AZ-005 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	2016-06-25
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	82.141, 112.303, 62.712
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.090 - 1.820
R-factor	0.19111
Rwork	0.190
R-free	0.21994
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moc
RMSD bond length	0.012
RMSD bond angle	1.676
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.940	1.790
High resolution limit [Å]	1.700	1.700
Number of reflections	25851	2248
<I/σ(I)>	15.2	2.1
Completeness [%]	80.5	49.4
Redundancy	6.8	4.8
CC(1/2)	0.998	0.675

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.