6XVW

Catalytic domain of human PARP-1 in complex with the inhibitor MC2050

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-14
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000020
Spacegroup name	P 21 21 21
Unit cell lengths	68.172, 86.727, 127.635
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.730 - 2.000
R-factor	0.2313
Rwork	0.230
R-free	0.26470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zzz
RMSD bond length	0.003
RMSD bond angle	0.567
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.734	71.734	2.120
High resolution limit [Å]	2.000	5.980	2.000
Rmerge	0.072	0.021	1.474
Rmeas	0.092	0.027	1.884
Number of reflections	96367	3585	15174
<I/σ(I)>	7.62	31.04	0.6
Completeness [%]	97.6	96.9	95.9
Redundancy	2.334	2.347	2.287
CC(1/2)	0.998	0.999	0.213

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M TRIS pH 8.5, 20% (w/w) PEG 2.000 MME, 0.01 M NiCl2