5QI6

PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000597a

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	34.541, 41.544, 111.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.590 - 1.100
R-factor	0.1946
Rwork	0.194
R-free	0.21000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4abl
RMSD bond length	0.007
RMSD bond angle	1.129
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.530	55.530	1.160
High resolution limit [Å]	1.100	3.470	1.100
Rmerge	0.030	0.023	0.206
Rmeas	0.032	0.025	0.279
Rpim	0.013	0.010	0.187
Total number of observations	295069	13863	8100
Number of reflections	58858
<I/σ(I)>	25.5	69	2.6
Completeness [%]	88.8	99	47.7
Redundancy	5	6.1	1.8
CC(1/2)	1.000	0.999	0.919

Crystallization Conditions

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