5QP0

PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z454376544

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Detector technology	PIXEL
Collection date	2017-07-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	48.540, 60.510, 65.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.560 - 2.000
R-factor	0.2034
Rwork	0.201
R-free	0.25090
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mp0
RMSD bond length	0.014
RMSD bond angle	1.743
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.860	37.860	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.082	0.020	1.423
Rmeas	0.089	0.022	1.544
Rpim	0.035	0.010	0.595
Total number of observations	86613	1005	6417
Number of reflections	13553
<I/σ(I)>	15.5	57.2	1.6
Completeness [%]	99.5	97.3	99.4
Redundancy	6.4	5.3	6.6
CC(1/2)	0.999	1.000	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	0.1 M acetate, pH 4.5, 5-25% PEG3350