6MAO

Crystal structure of Deoxyuridine 5'-triphosphate nucleotidohydrolase from Legionella pneumophila Philadelphia 1 in complex with dUMP (Deoxyuridine 5'-monophosphate)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-21
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 63
Unit cell lengths	85.670, 85.670, 55.460
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.096 - 1.950
R-factor	0.1515
Rwork	0.148
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo structure 6mai
RMSD bond length	0.009
RMSD bond angle	0.933
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3211))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.096	37.096	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.059	0.024	0.470
Rmeas	0.063	0.025	0.523
Number of reflections	17033	205	1265
<I/σ(I)>	22.98	64.57	3.04
Completeness [%]	100.0	98.6	99.9
Redundancy	9.282	10.298	5.22
CC(1/2)	0.999	1.000	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	285	Molecular Dimensions Morpheus screen, condition C4: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD 30mM each sodium nitrate, disodium hydrogen phosphate, ammonium sulfate: 100mM MES/imidazole pH 6.5: LepnA.01206.a.B1.PS38438 at 24.33mg/ml: 2h soak with 5mM MgCl2 + dUTP with was converted to dUMP: cryo: direct: EG in two steps: tray 301633a1, puck PXP9-8