3TQ3

Crystal structure of M-PMV dUTPase with a mixed population of substrate (dUPNPP) and post-inversion product (dUMP) in the active sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2003-11-14
Detector	MAR CCD 165 mm
Wavelength(s)	0.8124
Spacegroup name	P 63
Unit cell lengths	60.594, 60.594, 64.146
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.850
R-factor	0.1546
Rwork	0.154
R-free	0.16880
Structure solution method	rigid body refinement
Starting model (for MR)	2d4l
RMSD bond length	0.019
RMSD bond angle	1.812
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.2.0005)
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.490	1.960
High resolution limit [Å]	1.850	1.850
Number of reflections	11478
<I/σ(I)>	20.2	5
Completeness [%]	99.8	99.7
Redundancy	11.2	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	PEG 8000, AMMONIUM CHLORIDE, TRIS, PH 8.5, vapor diffusion, hanging drop, temperature 293K