5QOX

PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2212124043

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	2017-07-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	48.201, 60.331, 65.785
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.500 - 1.950
R-factor	0.1927
Rwork	0.191
R-free	0.24100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mp0
RMSD bond length	0.016
RMSD bond angle	1.745
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]	28.880	28.880	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.054	0.020	0.774
Rmeas	0.059	0.022	0.840
Rpim	0.023	0.009	0.322
Total number of observations	93979	1128	6886
Number of reflections	14451
<I/σ(I)>	19	61.7	2.4
Completeness [%]	99.4	97.4	98.7
Redundancy	6.5	5.6	6.6
CC(1/2)	0.999	1.000	0.869

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