8P5Z

Artificial transfer hydrogenase with a Mn-5 cofactor and Streptavidin S112Y-K121M mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	103.950, 51.892, 93.367
Unit cell angles	90.00, 117.42, 90.00

Refinement procedure

Resolution	46.140 - 1.560
R-factor	0.1819
Rwork	0.180
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.212
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220220)
Phasing software	PHASER
Refinement software	PHENIX (dev_4827)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.140	1.590
High resolution limit [Å]	1.560	1.560
Number of reflections	61768	2162
<I/σ(I)>	7.94	0.61
Completeness [%]	98.6	76.34
Redundancy	6.5	5
CC(1/2)	0.995	0.348

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	291	0.15 M Lithium sulfate, 0.05 M Magnesium chloride hexahydrate, 0.1 M Bis-Tris pH = 6.8, 25 % v/v PEG Smear Low