9ZDI

Crystal structure of Zn-substituted Rubredoxin from hyperthermophilic bacterium Thermotoga maritima MSB8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.77488
Spacegroup name	P 1 21 1
Unit cell lengths	27.018, 50.030, 33.930
Unit cell angles	90.00, 110.80, 90.00

Refinement procedure

Resolution	25.270 - 1.020
R-factor	0.15324
Rwork	0.152
R-free	0.18134
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.953
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	HKL2Map
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.270	1.078
High resolution limit [Å]	1.020	1.020
Rmerge	0.205	3.137
Rpim	0.089	1.427
Number of reflections	34060	1703
<I/σ(I)>	6.2	1.8
Completeness [%]	88.0	50.5
Redundancy	6.1	6.1
CC(1/2)	0.986	0.341

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	VAPOR DIFFUSION AGAINST 4.0M Ammonium Sulfate, pH 8.5,