8QNR

Crystal structure of ancestral L-galactono-1,4-lactone dehydrogenase: G413N variant in complex with L-gulono-1,4-lactone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9655
Spacegroup name	P 1 21 1
Unit cell lengths	57.280, 70.026, 69.631
Unit cell angles	90.00, 102.16, 90.00

Refinement procedure

Resolution	48.860 - 2.300
R-factor	0.20731
Rwork	0.203
R-free	0.28311
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.494
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.030	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.035	0.684
Rmeas	0.043	0.833
Rpim	0.024	0.469
Total number of observations	64522	6604
Number of reflections	22213	2314
<I/σ(I)>	8.9	1.1
Completeness [%]	92.4
Redundancy	2.9	2.9
CC(1/2)	0.999	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	20% PEG3350, 0.2 M Lithium Nitrate