5QOR

PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1203490773

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	48.083, 60.392, 65.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.500 - 1.950
R-factor	0.1982
Rwork	0.196
R-free	0.24970
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mp0
RMSD bond length	0.015
RMSD bond angle	1.753
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]	28.850	28.850	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.067	0.022	1.093
Rmeas	0.073	0.025	1.189
Rpim	0.028	0.011	0.461
Total number of observations	93838	1125	6769
Number of reflections	14501
<I/σ(I)>	18.3	62.3	1.9
Completeness [%]	99.8	97.2	98.7
Redundancy	6.5	5.7	6.6
CC(1/2)	0.999	0.999	0.770

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