4ZZY

Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor

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
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 43 21 2
Unit cell lengths	74.377, 74.377, 148.463
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.500 - 2.200
R-factor	0.21945
Rwork	0.216
R-free	0.28037
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kcz
RMSD bond length	0.016
RMSD bond angle	1.856
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.450
Number of reflections	21921
<I/σ(I)>	20.6	6.5
Completeness [%]	99.8	99.9
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				25% PEG4000, 0.2M MAGNESIUM CLORIDE, 0.1 M TRIS PH 8.5