9OTB

Crystal structure of SwnH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	97.410, 105.716, 77.670
Unit cell angles	90.00, 106.28, 90.00

Refinement procedure

Resolution	31.320 - 2.280
R-factor	0.1996
Rwork	0.197
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.903
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.350
High resolution limit [Å]	2.280	2.280
Rpim		0.074
Number of reflections	30868	2743
<I/σ(I)>	14.4
Completeness [%]	89.7
Redundancy	6.8
CC(1/2)	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2M ADA pH 6.4, NaOH, and 20%(w/v) 4000 PEG