9VLK

Crystal structure of QatC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-07
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9793
Spacegroup name	P 31
Unit cell lengths	85.285, 85.285, 120.553
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.929 - 3.100
R-factor	0.1729
Rwork	0.169
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.449
Data reduction software	XDS
Data scaling software	Aimless (0.8.2)
Phasing software	PHENIX (1.9-1692)
Refinement software	PHENIX (1.9-1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.700	3.310
High resolution limit [Å]	3.100	3.100
Rmerge	0.378	1.033
Rmeas	0.397	1.087
Rpim	0.122	0.337
Total number of observations	187958	33663
Number of reflections	17852	3248
<I/σ(I)>	3.2	1.6
Completeness [%]	100.0
Redundancy	10.5	10.4
CC(1/2)	0.965	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16% (w/v) PEG 20000, 0.1M 2-(N-morpholino)ethanesulfonic acid pH 6.0