4TNN

Crystal structure of Escherichia coli protein YodA in complex with Ni - artifact of purification.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978
Spacegroup name	P 31 2 1
Unit cell lengths	76.583, 76.583, 61.944
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.951
R-factor	0.1689
Rwork	0.167
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oej
RMSD bond length	0.013
RMSD bond angle	1.500
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.080	0.039	0.767
Total number of observations	114111
Number of reflections	15635
<I/σ(I)>	9		2.41
Completeness [%]	99.9	99.1	100
Redundancy	7.3	6.6	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.3 ul of 9.6 mg/ml protein in 50mM Tris pH 7.9, 300 mM NaCl and 0.5mM TCEP were mixed with 0.3 ul of the SaltRx condition #65 (2.5 M Ammonium sulfate, 0.1 M BIS-TRIS propane pH 7.0) and equilibrated against 1.5 M NaCl in MRC 2 drops 96 Well Crystallization Plate (Swissci)