3U41

Crystal structure of Escherichia coli DmsD in space group P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-26
Detector	RAYONIX MX300HE
Wavelength(s)	1.105
Spacegroup name	P 21 21 21
Unit cell lengths	94.275, 96.221, 210.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.600 - 2.500
R-factor	0.23189
Rwork	0.230
R-free	0.27068
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3EFP(a)
RMSD bond length	0.005
RMSD bond angle	0.903
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.200
High resolution limit [Å]	2.120	4.570	2.120
Rmerge	0.109	0.069	0.981
Number of reflections	63206
<I/σ(I)>	12.4
Completeness [%]	98.4	99.6	94.4
Redundancy	8.6	10.5	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294	1.25M Ammonium Sulfate, 11% (v/v) Glycerol, 0.1M Bis-Tris pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K