6US6

Artificial Iron Proteins: Modelling the Active Sites in Non-Heme Dioxygenases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	300
Detector technology	CCD
Collection date	2018-12-10
Detector	RAYONIX MX340-HS
Wavelength(s)	1.3017
Spacegroup name	I 41 2 2
Unit cell lengths	58.117, 58.117, 185.667
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.220 - 1.500
R-factor	0.1682
Rwork	0.167
R-free	0.18210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcb
RMSD bond length	0.015
RMSD bond angle	1.996
Data reduction software	cctbx.xfel
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.220	1.550
High resolution limit [Å]	1.500	1.500
Number of reflections	26030	2514
<I/σ(I)>	27.544	0.967
Completeness [%]	99.8	99.5
Redundancy	99.98	13.24
CC(1/2)	0.977	0.240

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	26 mg/mL protein, 2.0 M ammonium sulfate, 0.1 M sodium acetate pH 4