5VJY

Crystal Structure of dUTP pyrophosphatase protein, from Naegleria fowleri

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	2017-03-15
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 63
Unit cell lengths	118.640, 118.640, 98.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.248 - 2.000
R-factor	0.1436
Rwork	0.142
R-free	0.17650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oop
RMSD bond length	0.006
RMSD bond angle	0.879
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (dev_2733)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.248	34.248	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.054	0.021	0.533
Rmeas	0.058	0.023	0.565
Number of reflections	53461	621	3960
<I/σ(I)>	26.77	74.97	4.12
Completeness [%]	100.0	98.3	100
Redundancy	8.912	7.528	8.919
CC(1/2)	1.000	1.000	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	MCSG1 C12: 0.1 M Bis-Tris: HCl, pH 6.5 25 % (w/v) PEG 3350 cryo:15% Ethylene Glycol. PW37974 22.5mg/mL, 0.4+0.4 puck xbp1-2