3TP1

Crystal Structure of the precatalytic M-PMV dUTPase - substrate (dUPNPP) complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2005-01-26
Detector	MAR CCD 165 mm
Wavelength(s)	0.8034
Spacegroup name	P 63
Unit cell lengths	60.596, 60.596, 63.862
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.16866
Rwork	0.167
R-free	0.19733
Structure solution method	rigid body refinement
Starting model (for MR)	2d4l
RMSD bond length	0.019
RMSD bond angle	1.957
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.680
High resolution limit [Å]	1.600	1.600
Number of reflections	17501
<I/σ(I)>	17	3.2
Completeness [%]	99.2	99.8
Redundancy	2.7	2.2

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