6MAI

Crystal structure of Deoxyuridine 5'-triphosphate nucleotidohydrolase from Legionella pneumophila Philadelphia 1

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	84.650, 84.650, 55.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.325 - 1.800
R-factor	0.1562
Rwork	0.154
R-free	0.17680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1euw
RMSD bond length	0.008
RMSD bond angle	0.893
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]	42.325	42.325	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.038	0.019	0.471
Rmeas	0.040	0.020	0.525
Number of reflections	20693	254	1404
<I/σ(I)>	31.78	97.83	3.15
Completeness [%]	97.7	97.7	90.4
Redundancy	7.736	10.134	4.949
CC(1/2)	1.000	0.999	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	285	Microlytic MCSG1 screen, condition A1: 20% PEG 8000, 100mM HEPES/NaOH pH 7.5: LepnA.01206.a.B1.PS38438 at 24.33mg/ml: cryo: 20% EG in two steps: tray 301633a1, puck PXP9-8