2E25

The Crystal Structure of the T109S mutant of E. coli Dihydroorotase complexed with an inhibitor 5-fluoroorotate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	72.610, 72.610, 176.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.700
R-factor	0.22023
Rwork	0.218
R-free	0.25677
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1XGE chain A
RMSD bond length	0.006
RMSD bond angle	0.932
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.043	0.203
Number of reflections	16140
<I/σ(I)>	19	2.1
Completeness [%]	60.9	38.2
Redundancy	6.1	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.25	277	14% PEG 3350, 0.1M MES, 75mM MgCl2, 0.15M KCl, pH 6.25, VAPOR DIFFUSION, HANGING DROP, temperature 277K