7HG8

PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z445856640

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-19
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.918076
Spacegroup name	P 21 21 21
Unit cell lengths	41.560, 42.130, 158.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.760 - 1.670
R-factor	0.20009
Rwork	0.198
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.741
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.950	1.710
High resolution limit [Å]	1.670	1.670
Rmerge	0.083	1.911
Rmeas	0.090	2.098
Rpim	0.036	0.854
Total number of observations	211056	14305
Number of reflections	33403	2417
<I/σ(I)>	10.9	0.9
Completeness [%]	100.0
Redundancy	6.3	5.9
CC(1/2)	0.998	0.317

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	28% PEG MME 2000; 0.15 M ammonium sulfate; 0.1 M sodium acetate pH 4.6