6RJL

Fragment AZ-018 binding at the TAZpS89/14-3-3 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	2017-06-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9919
Spacegroup name	C 2 2 21
Unit cell lengths	82.200, 112.390, 62.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.195 - 1.280
R-factor	0.1733
Rwork	0.172
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mhr
RMSD bond length	0.009
RMSD bond angle	0.891
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.740	1.300
High resolution limit [Å]	1.280	1.280
Rmeas	0.101	1.003
Number of reflections	74931	3674
<I/σ(I)>	14.2	2.7
Completeness [%]	100.0
Redundancy	11.9
CC(1/2)	0.997	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	277	0.095 M Na-HEPES pH 7.1, 27% PEG400, 0.19 M Calcium chloride, 5% Glycerol