8R66

Crystal structure of ThsA Macro domain in complex with signaling molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9800
Spacegroup name	C 1 2 1
Unit cell lengths	140.296, 71.059, 51.960
Unit cell angles	90.00, 96.78, 90.00

Refinement procedure

Resolution	69.660 - 2.230
R-factor	0.1896
Rwork	0.185
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.598
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	SCALA (7.0.076)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.660	2.340
High resolution limit [Å]	2.220	2.220
Rmerge	0.057	0.366
Rmeas	0.065	0.454
Rpim	0.025	0.198
Total number of observations	159305	12844
Number of reflections	24331	2906
<I/σ(I)>	14.7	2.9
Completeness [%]	97.1
Redundancy	6.5	4.4
CC(1/2)	0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	23.75% PEG 3500, 0.1 M Bis-Tris pH 6.5, 0.19 M ammonium sulfate, 5% glycerol