3G8V

The rationally designed catalytically inactive mutant Mth0212(D151N)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-18
Detector	MAR CCD 165 mm
Wavelength(s)	0.97900
Spacegroup name	P 65
Unit cell lengths	60.310, 60.310, 149.450
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.560 - 2.400
R-factor	0.22302
Rwork	0.220
R-free	0.27996
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fzi
RMSD bond length	0.012
RMSD bond angle	1.425
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.390	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.066	0.265
Number of reflections	12026
<I/σ(I)>	15.7	4.1
Completeness [%]	99.8	100
Redundancy	4.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	reservoir solution: 15 % (w/v) PEG 3350, 15mM sodium cacodylate pH 6.5, 25mM MnCl2; protein solution: 120mM NaCl, 2mM DTT, 8mM HEPES-NaOH pH 7.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K