9RRL

Hen egg-white lysozyme (HEWL) collected at the European XFEL, SPB/SFX at the Interaction Region Downstream with 12.25 keV photon energy

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]	298
Detector technology	PIXEL
Collection date	2020-11-12
Detector	PSI JUNGFRAU 4M
Wavelength(s)	1.012
Spacegroup name	P 43 21 2
Unit cell lengths	79.300, 79.300, 38.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.250 - 1.700
R-factor	0.1919
Rwork	0.187
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.046
Data reduction software	CrystFEL (0.10.1)
Data scaling software	CrystFEL (0.10.1)
Phasing software	PHENIX (1.21.2-5419_9999)
Refinement software	PHENIX (1.21.2-5419_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.250	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	26534022	1919922
<I/σ(I)>	9.08	0.75
Completeness [%]	100.0	100
Redundancy	1024.67	739.6
CC(1/2)	0.994	0.303

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	3.5	298	1:2 lysozyme (100 mg mL-1 in 50 mM NaOAc (pH 3.5)) and crystallization solution (0.1 M NaOAc (pH 3.5), 5% PEG6000 (v/v), 3.2 M NaCl) at 298K.