9MP4

Mix & Quench Time Resolved Lysozyme - NAG1 Complex (8 ms)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 43 21 2
Unit cell lengths	78.277, 78.277, 37.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.350 - 1.820
R-factor	0.1713
Rwork	0.169
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.723
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	PHENIX ((1.21rc1_5170: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.280	1.850
High resolution limit [Å]	1.820	1.820
Rmerge	0.143	0.687
Rmeas	0.162	0.783
Rpim	0.073	0.367
Number of reflections	9603	484
<I/σ(I)>	9.3	1.7
Completeness [%]	87.6	90.3
Redundancy	4.49	4.17
CC(1/2)	0.991	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SMALL TUBES	4.6	293	0.1 M sodium acetate pH 4.6, 20 % (w/v) sodium chloride, 5 % PEG 4000. NAG1 soaked at 226 mM in 0.1 M sodium acetate pH 4.6 and 17.5 % (w/v) sodium chloride, 5 % (w/v) PEG 4000, and 10 % (w/v) PEG 400