6MJK

Crystal Structure of dUTP pyrophosphatase protein, from Naegleria fowleri in complex with deoxyuridine

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 21 3
Unit cell lengths	74.230, 74.230, 74.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.197 - 1.450
R-factor	0.1369
Rwork	0.134
R-free	0.16980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oop
RMSD bond length	0.005
RMSD bond angle	0.783
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.14rc2_3191: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.197	33.197	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.039	0.020	0.497
Rmeas	0.041	0.021	0.512
Total number of observations	416266
Number of reflections	24498	321	1801
<I/σ(I)>	46.35	116	5.79
Completeness [%]	100.0	99.1	100
Redundancy	16.992	13.003	16.977
CC(1/2)	1.000	1.000	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	290	JCSG+ C6: 40% PEG 300 + 100mM Sodium phosphate dibasic / sodium citrate pH 4.2:cryo:direct. PW37974 22.5mg/mL, 0.4+0.4, 6 mM dUTP + 6 mM MgCl2 puck xbp1-8, tray286723C6