5QOZ

PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with PB1787571279

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	48.125, 60.472, 64.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.300 - 1.700
R-factor	0.2194
Rwork	0.217
R-free	0.27500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mp0
RMSD bond length	0.020
RMSD bond angle	2.091
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]	28.610	28.610	1.740
High resolution limit [Å]	1.700	7.590	1.700
Rmerge	0.081	0.057	0.854
Rmeas	0.088	0.064	0.948
Rpim	0.035	0.028	0.405
Total number of observations	134871	1583	8143
Number of reflections	21501
<I/σ(I)>	13.7	32	1.9
Completeness [%]	99.5	98	97.7
Redundancy	6.3	5.5	5.3
CC(1/2)	0.996	0.993	0.756

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