6NJS

Stat3 Core in complex with compound SD36

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	84.000, 84.000, 206.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.370 - 2.700
R-factor	0.203
Rwork	0.200
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cwg
RMSD bond length	0.008
RMSD bond angle	0.980
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	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.058	0.022	0.484
Rmeas	0.060	0.023	0.516
Rpim	0.017	0.006	0.175
Number of reflections	21068	1208	1010
<I/σ(I)>	11
Completeness [%]	99.9	99.3	100
Redundancy	12.1	12.1	8.3
CC(1/2)		0.999	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	10% peg 3350, 100-150 mM ammonium nitrate