9RXF

E20K/N28G/V36L/D43K/Q48E/I59A/E61K/E72K/V76L/N79S/I92A/D126K/A142V/D153K/D154E/S158T FLAVODOXIN FROM ANABAENA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-27
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.979260
Spacegroup name	P 21 21 21
Unit cell lengths	57.516, 64.972, 81.127
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.960 - 1.400
R-factor	0.18139
Rwork	0.180
R-free	0.20612
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.817
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.130	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.071	0.876
Rmeas	0.076	0.941
Rpim	0.028	0.339
Number of reflections	60145	8583
<I/σ(I)>	13.3	2.5
Completeness [%]	99.4	98.5
Redundancy	7.4	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	28% PEG 4000, 0.1 M Tris-HCl, pH 8.5 and 0.2 M MgCl2