6RL3

Fragment AZ-003 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	2018-06-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9999
Spacegroup name	C 2 2 21
Unit cell lengths	81.978, 112.161, 62.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.080 - 1.300
R-factor	0.1742
Rwork	0.173
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moc
RMSD bond length	0.007
RMSD bond angle	1.001
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]	62.700	1.320
High resolution limit [Å]	1.300	1.300
Rmeas	0.085	0.802
Number of reflections	71153	3463
<I/σ(I)>	14.9	2.5
Completeness [%]	99.9	98.2
Redundancy	12.4	12.3
CC(1/2)	0.999	0.990

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.