8TN1

De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - apo

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1
Spacegroup name	P 61 2 2
Unit cell lengths	90.518, 90.518, 202.328
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.390 - 1.610
R-factor	0.214
Rwork	0.213
R-free	0.24970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.390	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.115
Rmeas	0.117
Rpim	0.015
Number of reflections	61025	61437
<I/σ(I)>	26.8
Completeness [%]	95.9
Redundancy	20
CC(1/2)	1.000	0.092

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2M ammonium sulfate