5QOJ

PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOCR000171b

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	48.660, 61.140, 66.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.090 - 2.050
R-factor	0.1907
Rwork	0.188
R-free	0.24820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mp0
RMSD bond length	0.016
RMSD bond angle	1.777
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]	39.300	39.300	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.116	0.034	0.978
Rmeas	0.126	0.038	1.062
Rpim	0.049	0.016	0.409
Total number of observations	83828	1002	6297
Number of reflections	13024
<I/σ(I)>	11	37.1	1.9
Completeness [%]	99.9	99.4	100
Redundancy	6.4	5.4	6.6
CC(1/2)	0.998	0.999	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