6AJN

Crystal structure of AtaTR bound with AcCoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-29
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98000
Spacegroup name	P 21 21 2
Unit cell lengths	100.750, 117.080, 77.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.874 - 3.302
R-factor	0.281
Rwork	0.278
R-free	0.33810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ajm
RMSD bond length	0.004
RMSD bond angle	1.102
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.874	19.874	3.390
High resolution limit [Å]	3.300	14.770	3.300
Rmerge	0.264	0.074	1.750
Rmeas	0.275	0.078	1.820
Total number of observations	185225
Number of reflections	14321	191	1027
<I/σ(I)>	8.68	21.92	1.64
Completeness [%]	99.8	96	97.6
Redundancy	12.934	10.262	13.208
CC(1/2)	0.997	0.998	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.6	293	100 mM Tris-HCl pH 8.6, 16% PEG3350, 2% Tacsimate