3UFK

Crystal structure of UndA complexed with Iron Nitrilotriacetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.917
Spacegroup name	P 21 21 21
Unit cell lengths	69.500, 105.870, 151.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.610 - 2.100
R-factor	0.1579
Rwork	0.155
R-free	0.20463
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.463
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.500	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.078	0.378
Number of reflections	65620
<I/σ(I)>	9.1	4.6
Completeness [%]	99.5	99.3
Redundancy	4.4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	100 mM MES, 50 mM NaCl, 50 mM MgCl2, 15% PEG5000, 20% Glycerol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K