5FHW

Hen Egg-White Lysozyme (HEWL) complexed with Hf(IV)-substituted Wells Dawson-type polyoxometalate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	78.951, 78.951, 36.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.308 - 1.520
R-factor	0.1617
Rwork	0.160
R-free	0.18860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vb1
RMSD bond length	0.011
RMSD bond angle	1.969
Data reduction software	XDS (13.4.0)
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.480	39.480	1.550
High resolution limit [Å]	1.520	8.330	1.520
Rmerge	0.120	0.051	0.599
Rpim	0.048	0.021	0.237
Total number of observations	130169	849	6404
Number of reflections	18463
<I/σ(I)>	17.3	61.7	3.3
Completeness [%]	100.0	99.4	100
Redundancy	7.1	5.6	7.3
CC(1/2)	0.998	0.998	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	25 mg/mL Lysozyme C, 1.45 mM 1:2 Hf-Wells Dawson, 2.0 M sodium chloride, 0.1 M potassium phosphate monobasic, 0.1 M sodium phosphate monobasic monohydrate, 0.1 M MES pH = 6.5