8BQP

Hen Egg-White Lysozyme (HEWL) complexed with methyl-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	76.388, 76.388, 36.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.190 - 1.240
R-factor	0.1453
Rwork	0.144
R-free	0.16710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lyz
RMSD bond length	0.008
RMSD bond angle	1.018
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]	38.190	1.260
High resolution limit [Å]	1.240	1.240
Rmerge	0.060	0.781
Rmeas	0.061	0.798
Rpim	0.012	0.161
Total number of observations	768146	36443
Number of reflections	31633	1519
<I/σ(I)>	28.4	4.7
Completeness [%]	100.0
Redundancy	24.3	24
CC(1/2)	1.000	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	130 mg/mL Lysozyme, 20 mM AE-CH3, 1.0 M lithium chloride, 0.1 M sodium acetate and 30% (w/v) PEG 6000