5QOU

PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z296300542

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	48.268, 60.447, 65.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.520 - 2.190
R-factor	0.197
Rwork	0.195
R-free	0.25160
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mp0
RMSD bond length	0.012
RMSD bond angle	1.646
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.860	28.860	2.250
High resolution limit [Å]	2.190	9.790	2.190
Rmerge	0.068	0.021	1.069
Rmeas	0.074	0.023	1.164
Rpim	0.029	0.009	0.454
Total number of observations	67048	782	4479
Number of reflections	10290
<I/σ(I)>	16.3	54.6	1.9
Completeness [%]	99.3	95.3	96.1
Redundancy	6.5	5.7	6.4
CC(1/2)	0.999	0.999	0.791

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