7N56

Crystal Structure of deoxyuridine 5'-triphosphate nucleotidohydrolase from Rickettsia prowazekii str. Madrid E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-04-08
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	100.370, 97.390, 100.540
Unit cell angles	90.00, 118.60, 90.00

Refinement procedure

Resolution	48.690 - 2.150
R-factor	0.1595
Rwork	0.159
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mdx as per MoRDa
RMSD bond length	0.007
RMSD bond angle	0.847
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.18 4224)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.045	0.026	0.215
Rmeas	0.053	0.030	0.270
Number of reflections	91387	1044	6188
<I/σ(I)>	18.57	41.43	4.31
Completeness [%]	98.7	94.5	91.6
Redundancy	3.629	3.441	2.607
CC(1/2)	0.999	0.999	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	RigakuReagents JCSG+ screen, condition H7: 25% (w/V) PEG 3350, 100mM BisTris / HCl pH 6.5, 200mM ammonium sulfate: RiprA.10050.a.A1.PW00480 at 48mg/ml: tray 320497 h7: cryo: 15% EG: puck: lrw3-2