6V3W

Human Poly(ADP-Ribose) Polymerase 12, Catalytic fragment with four point mutations in complex with RBN-2397

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	63
Detector technology	PIXEL
Collection date	2018-07-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 65 2 2
Unit cell lengths	80.466, 80.466, 142.648
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.780 - 2.040
R-factor	0.2127
Rwork	0.210
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pqf
RMSD bond length	0.010
RMSD bond angle	1.592
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.780	2.150
High resolution limit [Å]	2.040	2.040
Rmerge	0.093	1.636
Rmeas	0.096	1.681
Rpim	0.022	0.384
Total number of observations		47552
Number of reflections	18026	2534
<I/σ(I)>	18.8	2.8
Completeness [%]	99.2	98.3
Redundancy	19.3	18.8
CC(1/2)	0.998	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	291.15	0.2 M Ammonium acetate, 0.1 M Sodium acetate pH 4, 15% w/v PEG 4000