6S3C

Fragment AZ-019 binding at the p53pT387/14-3-3 sigma interface

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-13
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.400, 112.570, 62.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.680 - 2.000
R-factor	0.23149
Rwork	0.230
R-free	0.25241
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moc
RMSD bond length	0.011
RMSD bond angle	1.445
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.680	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.092	0.214
Rmeas	0.131	0.302
Number of reflections	19424	1832
<I/σ(I)>	4.1	2.86
Completeness [%]	96.0	99.4
Redundancy	2	2
CC(1/2)	0.966	0.856

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.