9QSQ

Mn(III)-substituted Wells-Dawson binding to Hen Egg-White Lysozyme (HEWL)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980112
Spacegroup name	P 43 21 2
Unit cell lengths	77.900, 77.900, 37.127
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.950 - 1.870
R-factor	0.188
Rwork	0.185
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.852
Data reduction software	XDS (v0.7.16)
Data scaling software	Aimless (v1.12.16)
Phasing software	PHASER (v2.8.3)
Refinement software	PHENIX (v1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.950	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.102	0.765
Rmeas	0.104	0.780
Rpim	0.021	0.152
Total number of observations		16282
Number of reflections	10090	622
<I/σ(I)>	23.9	4.8
Completeness [%]	100.0
Redundancy	25.4	26.2
CC(1/2)	0.999	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	291	1M LiCL, 0.1 M Citric acid, 10% (w/v) PEG6000, pH 4.0