5N5W

14-3-3 sigma in complex with TAZ pS89 peptide and fragment NV3

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]	80
Detector technology	PIXEL
Collection date	2016-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	C 2 2 21
Unit cell lengths	81.293, 112.286, 62.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.334 - 1.370
R-factor	0.1447
Rwork	0.144
R-free	0.16510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mhr
RMSD bond length	0.006
RMSD bond angle	0.859
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Phasing software	BUSTER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.850	65.850	1.390
High resolution limit [Å]	1.370	7.500	1.370
Rmerge	0.072	0.035	1.348
Rmeas	0.075	0.036	1.403
Rpim	0.021	0.010	0.387
Total number of observations	788177
Number of reflections	60317
<I/σ(I)>	20.7
Completeness [%]	100.0	99.7	100
Redundancy	13.1	12.3	13
CC(1/2)	1.000	1.000	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	277	0.095 M Na-HEPES pH 7.1, 28% PEG400, 0.19 M Calcium chloride, 5% Glycerol