30OR

Pyrococcus abyssi Rubredoxin @ 0.43 Angstrom resolution, Independent Atom Model (IAM) refinement

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	2025-06-17
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.38573
Spacegroup name	P 21 21 21
Unit cell lengths	24.730, 39.237, 45.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.920 - 0.434
R-factor	0.0685
Rwork	0.068
R-free	0.07250
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.032
RMSD bond angle	2.380
Data reduction software	XDS (Jan 19, 2025 (2025-11-03))
Data scaling software	Aimless (0.8.2)
Phasing software	BUSTER (2.10.4 (2026-02-17))
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.921	20.921	0.464
High resolution limit [Å]	0.433	1.264	0.433
Rmerge	0.056	0.037	1.868
Rmeas	0.057	0.038	1.923
Rpim	0.011	0.007	0.454
Total number of observations	6545565	342259	218359
Number of reflections	245905	12295	12295
<I/σ(I)>	23.92	71.92	1.66
Completeness [%]	96.2	100	59.9
Completeness (spherical) [%]	84.4	100.0	22.3
Completeness (ellipsoidal) [%]	96.2	100.0	59.9
Redundancy	26.62	27.84	17.76
CC(1/2)	1.000	1.000	0.621
Anomalous completeness (spherical)	84.3	100.0	22.5
Anomalous completeness	96.2	100.0	60.2
Anomalous redundancy	13.7	15.1	9.0
CC(ano)	-0.102	-0.121	0.006
|DANO|/σ(DANO)	0.8	0.8	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
0.441 Å	1.000, 1.000, 1.000
0.462 Å	0.000, 0.000, 0.000
0.456 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)