7TUM

Multi-Hit SFX using MHz XFEL sources- first hit

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	EUROPEAN XFEL BEAMLINE SPB/SFX
Synchrotron site	European XFEL
Beamline	SPB/SFX
Temperature [K]	293
Detector technology	PIXEL
Collection date	2017-09-14
Detector	AGIPD
Wavelength(s)	1.3332
Spacegroup name	P 43 21 2
Unit cell lengths	79.300, 79.300, 37.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.489 - 3.202
Rwork	0.314
R-free	0.42620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ftr
RMSD bond length	0.005
RMSD bond angle	1.447
Data reduction software	CrystFEL
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.490	3.280
High resolution limit [Å]	3.200	3.200
Number of reflections	2072	403
<I/σ(I)>	4.36
Completeness [%]	93.6	90.79
Redundancy	4.55
CC(1/2)	0.412	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	3.5	293	NaCl, ethylene glycol, PEG 3350, acetate buffer pH 3.5