9G94

Crystal structure of HRP-2 PWWP domain in complex with compound 32

This is a non-PDB format compatible entry.

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	2020-07-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	41.426, 41.930, 157.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.520 - 1.730
R-factor	0.2075
Rwork	0.205
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.588
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.520	1.820
High resolution limit [Å]	1.730	1.730
Rmerge	0.117	2.221
Rmeas	0.122	2.308
Rpim	0.033	0.621
Total number of observations	393065	57213
Number of reflections	29757	4245
<I/σ(I)>	10.2	1.1
Completeness [%]	100.0
Redundancy	13.2	13.5
CC(1/2)	0.998	0.643

Crystallization Conditions

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