9ZDO

Crystal structure of Zn-substituted rubredoxin from psychrophilic clostridia Clostridium psychrophilum

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	2025-01-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.72929
Spacegroup name	P 21 21 21
Unit cell lengths	27.477, 37.020, 40.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.390 - 0.842
R-factor	0.14035
Rwork	0.139
R-free	0.15774
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	2.240
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]	27.390	0.953
High resolution limit [Å]	0.842	0.842
Rmerge	0.115	1.557
Rpim	0.040	0.604
Number of reflections	25522	1276
<I/σ(I)>	9.3	1.9
Completeness [%]	91.0	50.6
Redundancy	9.1	7.5
CC(1/2)	0.997	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	VAPOR DIFFUSION AGAINST 3.2M NA,K PHOSPHATE, pH 8.5,