5QI3

PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000475a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	34.493, 41.533, 110.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.500 - 1.050
R-factor	0.1408
Rwork	0.140
R-free	0.15760
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4abl
RMSD bond length	0.012
RMSD bond angle	1.390
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.290	29.290	1.080
High resolution limit [Å]	1.050	4.700	1.050
Rmerge	0.065	0.079	0.137
Rmeas	0.071	0.087	0.194
Rpim	0.028	0.037	0.137
Total number of observations	291361	5308	885
Number of reflections	60056
<I/σ(I)>	22.9	29.6	5.5
Completeness [%]	80.2	98.9	14.8
Redundancy	4.9	5.5	1.1
CC(1/2)	0.996	0.986	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	80 mM KBr, 30 % PEG2kMME