7HG7

PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z46169164

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	41.600, 42.170, 158.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.790 - 1.760
R-factor	0.20601
Rwork	0.204
R-free	0.24505
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.678
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]	52.840	1.810
High resolution limit [Å]	1.760	1.760
Rmerge	0.094	2.558
Rmeas	0.103	2.770
Rpim	0.041	1.052
Total number of observations	180840	14029
Number of reflections	28581	2080
<I/σ(I)>	9.8	0.8
Completeness [%]	99.9
Redundancy	6.3	6.7
CC(1/2)	0.998	0.370

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