9OOZ

Crystal structure of PqqT Y161W Variant with PQQ bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	53.518, 118.695, 40.343
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.200 - 1.980
R-factor	0.1962
Rwork	0.195
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.365
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.100
High resolution limit [Å]	1.980	1.980
Rmeas	0.073	0.514
Number of reflections	17479	1560
<I/σ(I)>	23.46	3.51
Completeness [%]	94.0	89.5
Redundancy	10.93	5.73
CC(1/2)	0.990	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	30 mM MOPS pH 7.0, 100 mM NaCl, 80 mM citric acid pH 3.8, 3.2 M NaCl