7HGF

PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z1262433643

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	41.740, 42.330, 159.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.940 - 1.550
R-factor	0.2058
Rwork	0.204
R-free	0.24232
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.868
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]	79.940	1.590
High resolution limit [Å]	1.550	1.550
Rmerge	0.057	1.643
Rmeas	0.062	1.835
Rpim	0.025	0.810
Total number of observations	260045	15511
Number of reflections	42240	3058
<I/σ(I)>	12.8	0.9
Completeness [%]	100.0
Redundancy	6.2	5.1
CC(1/2)	0.999	0.353

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