8S6P

Crystal structure of a computationally designed protein bound to a Ru-containing cofactor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	I 2 2 2
Unit cell lengths	53.165, 85.142, 90.235
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.100 - 2.900
Rwork	0.263
R-free	0.31840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.676
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.810	3.080
High resolution limit [Å]	2.900	2.900
Rpim	0.026	0.797
Number of reflections	4786	761
<I/σ(I)>	10.79	1.3
Completeness [%]	100.0	100
Redundancy	26.6	25.5
CC(1/2)	1.000	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Crystal 1: 24% PEG 3350, 2% PEG 400, 50 mM HEPES pH 6.8, 150 mM NaCl Crystal 2: 22% PEG 8000, 100 mM Na cacodylate, 200 mM Na acetate trihydrate pH 5