5QPC

Crystal Structure of DCP2 (NUDT20) after initial refinement with no ligand modelled (structure $n)

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	48.230, 61.198, 66.037
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.890 - 1.660
R-factor	0.1988
Rwork	0.197
R-free	0.23600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mp0
RMSD bond length	0.019
RMSD bond angle	1.769
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.060	29.060	1.710
High resolution limit [Å]	1.660	7.430	1.660
Rmerge	0.042	0.023	0.837
Rmeas	0.046	0.026	0.911
Rpim	0.018	0.011	0.357
Total number of observations	152887	1857	10793
Number of reflections	23655
<I/σ(I)>	21.4	62.8	2.2
Completeness [%]	99.8	98.3	98.3
Redundancy	6.5	5.9	6.4
CC(1/2)	0.999	0.998	0.821

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