7OQQ

PARP15 catalytic domain in complex with TIQ-A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	45.280, 68.540, 159.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.090 - 2.000
R-factor	0.2169
Rwork	0.215
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3blj
RMSD bond length	0.009
RMSD bond angle	1.619
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.095	0.589
Number of reflections	33180	2413
<I/σ(I)>	9.05
Completeness [%]	96.1
Redundancy	3.6
CC(1/2)	0.995	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M ammonium chloride pH 7.5, 20% (w/v) PEG 3350