6RL4

Fragment AZ-025 binding at the p53pT387/14-3-3 sigma interface

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	81.888, 111.996, 62.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.100 - 1.600
R-factor	0.1548
Rwork	0.153
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moc
RMSD bond length	0.008
RMSD bond angle	1.088
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.100	1.630
High resolution limit [Å]	1.600	1.600
Rmeas	0.042	0.122
Number of reflections	38354	1866
<I/σ(I)>	40.8	15.9
Completeness [%]	100.0	98.6
Redundancy	12.8
CC(1/2)	0.999	0.995

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.