9TA6

Rubredoxin @ 0.57 Angstrom resolution, 1 MGy structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-08
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.4640
Spacegroup name	P 21 21 21
Unit cell lengths	24.808, 39.106, 44.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	11.270 - 0.567
R-factor	0.0761
Rwork	0.076
R-free	0.08410
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.028
RMSD bond angle	2.210
Data reduction software	XDS (BUILT=20250714)
Data scaling software	Aimless (0.8.2)
Phasing software	BUSTER (BUSTER 2025-09-05)
Refinement software	BUSTER (BUSTER 2025-09-05)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.489	29.489	0.628
High resolution limit [Å]	0.567	1.740	0.567
Rmerge	0.045	0.018	1.509
Rmeas	0.048	0.019	1.564
Rpim	0.013	0.005	0.408
Number of reflections	96302	4815	4815
<I/σ(I)>	24.7	123.45	1.69
Completeness [%]	94.1	100	57.9
Redundancy	13.62	13.38	14.59
CC(1/2)	1.000	1.000	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	291	3.6 - 3.8 M Sodium Malonate (pH 6.0)