6YY3

XFEL structure of the Soluble methane monooxygenase hydroxylase and regulatory subunit complex, from Methylosinus trichosporium OB3b, t=0 diferrous state prior to oxygen activation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	PAL-XFEL BEAMLINE NCI
Synchrotron site	PAL-XFEL
Beamline	NCI
Temperature [K]	298
Detector technology	CCD
Collection date	2019-10-15
Detector	RAYONIX MX225-HS
Wavelength(s)	1.318066
Spacegroup name	P 41 21 2
Unit cell lengths	106.041, 106.041, 301.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.660 - 2.000
R-factor	0.2041
Rwork	0.204
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yd0
Data reduction software	cctbx.xfel
Data scaling software	cxi.merge
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.660	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	116482	11408
<I/σ(I)>	1.994
Completeness [%]	99.1	92.35
Redundancy	81.9
CC(1/2)	0.933	0.270

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	30 mM Sodium-Iodide, 30 mM Sodium-Bromide, 30 mM Sodium-Fluoride, 20% (v/v) Glycerol, 10% (w/v) PEG 4000, 100 mM Hepes/MOPS pH 7.5 10 mM Iron(III) chloride