9B1V

Crystal structure of PqqT with PQQ and Gd3+ bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.3776
Spacegroup name	P 2 21 21
Unit cell lengths	39.867, 53.389, 119.465
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.810 - 1.550
R-factor	0.1784
Rwork	0.178
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.599
Data reduction software	XDS (20230630)
Data scaling software	XDS (20230630)
Phasing software	PHENIX (1.21-5207)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.640
High resolution limit [Å]	1.550	1.550
Number of reflections	69177	9386
<I/σ(I)>	12.73
Completeness [%]	96.9
Redundancy	5.73
CC(1/2)	0.995	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	1.5 mM PQQ, 20 mM NaCl, 20 mM HEPES pH 7.5, 100 mM citric acid pH 3.8 and 3.0 M NaCl