9TA4

Pyrococcus abyssi Rubredoxin @ 0.55 Angstrom resolution, 50 kGy 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	24.793, 39.074, 44.895
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.470 - 0.545
R-factor	0.0767
Rwork	0.076
R-free	0.08510
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]	29.474	29.474	0.586
High resolution limit [Å]	0.545	1.622	0.545
Rmerge	0.048	0.019	1.456
Rmeas	0.050	0.020	1.512
Rpim	0.013	0.005	0.406
Total number of observations	1596626
Number of reflections	117913	5896	5896
<I/σ(I)>	23.57	116.53	1.71
Completeness [%]	94.2	100	59.5
Completeness (spherical) [%]	80.9
Completeness (ellipsoidal) [%]	94.2
Redundancy	13.54	13.42	13.69
CC(1/2)	1.000	1.000	0.705
Anomalous completeness (spherical)	80.6
Anomalous completeness	94.1
Anomalous redundancy	7.0
CC(ano)	0.057
|DANO|/σ(DANO)	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
0.544 Å	1.000, 1.000, 1.000
0.578 Å	0.000, 0.000, 0.000
0.609 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

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