5QI1

PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000474a

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	34.499, 41.555, 110.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.440 - 1.050
R-factor	0.1492
Rwork	0.148
R-free	0.17230
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4abl
RMSD bond length	0.014
RMSD bond angle	1.492
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]	29.280	29.280	1.080
High resolution limit [Å]	1.050	4.700	1.050
Rmerge	0.043	0.046	0.202
Rmeas	0.047	0.051	0.284
Rpim	0.019	0.022	0.200
Total number of observations	296881	5368	841
Number of reflections	63533
<I/σ(I)>	22	44.4	2.3
Completeness [%]	84.5	99.2	14.3
Redundancy	4.7	5.5	1.1
CC(1/2)	0.998	0.995	0.905

Crystallization Conditions

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