8TN6

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

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	2023-05-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1
Spacegroup name	P 61 2 2
Unit cell lengths	91.252, 91.252, 201.951
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.500 - 1.360
R-factor	0.1957
Rwork	0.195
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.303
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHENIX (Phaser)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	201.950	1.380
High resolution limit [Å]	1.360	1.360
Rmerge	0.008
Rpim	0.010
Number of reflections	107193	4918
<I/σ(I)>	38.1
Completeness [%]	99.7
Redundancy	74.5
CC(1/2)	1.000	0.468

Crystallization Conditions

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