9RRK

Hen egg-white lysozyme (HEWL) collected at the European XFEL, SPB/SFX at the Interaction Region Downstream with 9.6 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	2021-03-24
Detector	PSI JUNGFRAU 4M
Wavelength(s)	1.291
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	21.990 - 1.850
R-factor	0.1682
Rwork	0.166
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.922
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]	21.990	1.920
High resolution limit [Å]	1.850	1.850
Number of reflections	20128384	1146963
<I/σ(I)>	11.69	7.2
Completeness [%]	100.0	100
Redundancy	1000.61	567.2
CC(1/2)	0.976	0.957

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.