7F42

PARP15 catalytic domain in complex with Iniparib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-05-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	45.307, 68.757, 158.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.880 - 1.410
R-factor	0.205339869384
Rwork	0.204
R-free	0.23049
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3blj
RMSD bond length	0.006
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.880	1.490
High resolution limit [Å]	1.410	1.410
Rmerge	0.061	1.060
Number of reflections	1244320	94885
<I/σ(I)>	34.6
Completeness [%]	99.4
Redundancy	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	100mM HEPES buffer,pH6.5, 22%PEG 3350, 20% glycerol