8RPM

Lysozyme structure based on automated real-time serial crystallography data processing using CrystFEL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	295
Detector technology	PIXEL
Collection date	2023-06-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 43 21 2
Unit cell lengths	79.200, 79.200, 38.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.000 - 1.800
R-factor	0.18695
Rwork	0.185
R-free	0.22215
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.433
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.365	1.864
High resolution limit [Å]	1.800	1.800
Number of reflections	11716	1118
<I/σ(I)>	5.292	0.94
Completeness [%]	100.0	100
Redundancy	373.9	248.5
CC(1/2)	0.980	0.446

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROFLUIDIC	3.5	295	Just in-time crystallization (JINXED): a lysozyme solution in acetate buffer (pH 3.5) was mixed with crystallization solution on a running conveyor belt using 3D printed micro nozzles. Crystallization solution: N,N',N'',N''',N'''',N'''''-Hexaacetyl chitohexaose in 33 mM acetate buffer, pH3.5, 6.67% (w/v) PEG4000, 2.07 M NaCl, 6.67% DMSO