9QRT

FSP1 (tetrapod ancestor; L323A mutant) bound to FAD and NAD+ and compound 2

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96546
Spacegroup name	P 1 21 1
Unit cell lengths	44.454, 78.058, 115.075
Unit cell angles	90.00, 98.93, 90.00

Refinement procedure

Resolution	64.430 - 2.400
R-factor	0.21889
Rwork	0.216
R-free	0.27865
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.472
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.060	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.146	0.838
Rmeas	0.180	1.000
Rpim	0.104	0.609
Total number of observations	80117
Number of reflections	29339	3164
<I/σ(I)>	7.4
Completeness [%]	96.1
Redundancy	2.7	2.6
CC(1/2)	0.973	0.361

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	-FSP1(L323A)-FAD-NAD+-2; 0.06 M MgCl2, 0.06 M CaCl2, 0.1 M HEPES/MOPS (acid) pH 7.5, 20% ethylene glycol, 20% PEG8000. Crystals were then soaked with 1 mM 2 added to the crystallisation drop.