6NUQ

Stat3 Core in complex with compound SI109

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.07812
Spacegroup name	P 41 21 2
Unit cell lengths	84.187, 84.187, 206.367
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.620 - 3.150
R-factor	0.234
Rwork	0.233
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cwg
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.200
High resolution limit [Å]	3.150	8.540	3.150
Rmerge	0.109	0.094	0.746
Rmeas	0.114	0.099	0.779
Rpim	0.033	0.031	0.223
Number of reflections	12906	789	655
<I/σ(I)>	6.6
Completeness [%]	94.9	99.7	100
Redundancy	11.9	11.8	12
CC(1/2)		0.955	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	10% peg 3350, 150mM Ammonium Nitrate