5QI4

PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000466a

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	34.030, 41.526, 111.083
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.600 - 1.200
R-factor	0.1915
Rwork	0.190
R-free	0.21980
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4abl
RMSD bond length	0.008
RMSD bond angle	1.217
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]	55.540	55.540	1.270
High resolution limit [Å]	1.200	3.800	1.200
Rmerge	0.038	0.025	0.373
Rmeas	0.041	0.027	0.440
Rpim	0.017	0.011	0.227
Total number of observations	267908	10149	24230
Number of reflections	49710
<I/σ(I)>	18.4	56.9	2.3
Completeness [%]	99.3	99.7	97.5
Redundancy	5.4	5.8	3.4
CC(1/2)	0.999	0.999	0.925

Crystallization Conditions

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