8BQT

Hen Egg-White Lysozyme (HEWL) complexed with two methyl-functionalised Anderson-Evans polyoxometalates

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976253
Spacegroup name	P 43 21 2
Unit cell lengths	75.940, 75.940, 36.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.970 - 1.470
R-factor	0.1745
Rwork	0.171
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lyz
RMSD bond length	0.011
RMSD bond angle	1.469
Data reduction software	XDS (VERSION Jan 10, 2022)
Data scaling software	Aimless (7.0.078)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.970	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.076	0.788
Rmeas	0.077	0.805
Rpim	0.016	0.163
Total number of observations	458262	21850
Number of reflections	18885	908
<I/σ(I)>	24.7	4.7
Completeness [%]	100.0
Redundancy	24.3	24.1
CC(1/2)	1.000	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	130 mg/mL Lysozyme, 20 mM AE-CH3, 0.1 M magnesium chloride, 0.1 M sodium acetate buffer (pH 4.6) and 25% (w/v) PEG 400.