8BQQ

Hen Egg-White Lysozyme (HEWL) complexed with amine-functionalised Anderson-Evans polyoxometalate

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	76.607, 76.607, 37.098
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.300 - 1.570
R-factor	0.193
Rwork	0.191
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lyz
RMSD bond length	0.007
RMSD bond angle	0.900
Data reduction software	XDS (VERSION Jan 10, 2022)
Data scaling software	Aimless (7.0.078)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.300	1.600
High resolution limit [Å]	1.570	1.570
Rmerge	0.074	0.815
Rmeas	0.075	0.833
Rpim	0.016	0.171
Total number of observations	383218	17929
Number of reflections	15989	768
<I/σ(I)>	24	4.4
Completeness [%]	100.0
Redundancy	24	23.3
CC(1/2)	0.999	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	130 mg/mL Lysozyme, 20 mM AE-NH2, 1.0 M lithium chloride, 0.1 M sodium acetate and 30% (w/v) PEG 6000