4WRK

The 3D structure of D95N mutant DUTPase from phage phi11 of S. aureus reveals the molecular details for the coordination of a structural Mg(II) ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-05-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	108.420, 108.420, 167.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.570 - 2.900
R-factor	0.211
Rwork	0.208
R-free	0.25830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gv8
RMSD bond length	0.006
RMSD bond angle	0.932
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.570	3.000
High resolution limit [Å]	2.250	2.900
Rmerge	0.208	0.358
Number of reflections	22585
<I/σ(I)>	8.6
Completeness [%]	100.0	99.9
Redundancy	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	293	0.1M sodium acetate, 15 - 41.5% MPD, 0.02M calcium chloride