5QOV

PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1699011516

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	48.280, 60.350, 65.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.270 - 1.650
R-factor	0.1969
Rwork	0.195
R-free	0.23960
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mp0
RMSD bond length	0.021
RMSD bond angle	2.135
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]	37.700	37.700	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.046	0.021	1.117
Rmeas	0.050	0.024	1.237
Rpim	0.020	0.010	0.521
Total number of observations	147555	1676	9019
Number of reflections	23208
<I/σ(I)>	18.2	56.8	1.5
Completeness [%]	98.9	98.1	97.9
Redundancy	6.4	5.3	5.5
CC(1/2)	0.999	0.999	0.645

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