9GRU

Crystal structure of HRP-2 PWWP domain in complex with compound 30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.91165
Spacegroup name	P 21 21 21
Unit cell lengths	41.091, 41.988, 159.955
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.980 - 1.700
R-factor	0.2591
Rwork	0.257
R-free	0.30230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.823
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.980	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.087	1.833
Rmeas	0.091	1.901
Rpim	0.025	0.502
Total number of observations	427507	63251
Number of reflections	31362	4495
<I/σ(I)>	14.7	1.6
Completeness [%]	100.0
Redundancy	13.6	14.1
CC(1/2)	0.999	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.2 M ammonium sulfate, 0.2 M ammonium iodide