5QOI

PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000213a

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	2016-12-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	48.300, 61.090, 65.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.830 - 1.990
R-factor	0.1825
Rwork	0.180
R-free	0.23670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mp0
RMSD bond length	0.017
RMSD bond angle	1.829
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.950	38.950	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.077	0.024	0.668
Rmeas	0.084	0.027	0.724
Rpim	0.033	0.011	0.278
Total number of observations	88769	1048	6821
Number of reflections	13901
<I/σ(I)>	15.4	46.8	3.1
Completeness [%]	99.8	98.6	99.9
Redundancy	6.4	5.4	6.7
CC(1/2)	0.999	1.000	0.724

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