6PRY

X-ray crystal structure of the blue-light absorbing state of PixJ from Thermosynechococcus elongatus by serial femtosecond crystallographic analysis

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]	298
Detector technology	CCD
Collection date	2018-05-03
Detector	RAYONIX MX340-HS
Wavelength(s)	1.3051
Spacegroup name	P 21 21 21
Unit cell lengths	44.788, 61.417, 116.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.086 - 1.550
R-factor	0.1588
Rwork	0.157
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	modified PDBID 4FOF
Data reduction software	cctbx.xfel
Data scaling software	DIALS
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.410	1.526
High resolution limit [Å]	1.500	1.500
Number of reflections	51176	1616
<I/σ(I)>	56.3	1.001
Completeness [%]	97.9
Redundancy	174.1
CC(1/2)	0.969	0.046

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	297	PEG 3350, MgCl2, Bistris, NaCl, HEPES