5QOW

PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2895259675

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	48.165, 60.420, 65.569
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.470 - 1.820
R-factor	0.196
Rwork	0.193
R-free	0.25180
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mp0
RMSD bond length	0.020
RMSD bond angle	1.956
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]	28.820	28.820	1.870
High resolution limit [Å]	1.820	8.160	1.820
Rmerge	0.052	0.027	0.779
Rmeas	0.057	0.030	0.843
Rpim	0.022	0.013	0.319
Total number of observations	114656	1286	8277
Number of reflections	17405
<I/σ(I)>	18.4	52.6	2.5
Completeness [%]	99.1	96.8	97.2
Redundancy	6.6	5.6	6.8
CC(1/2)	0.999	0.999	0.890

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