3G38

The catalytically inactive mutant Mth0212 (D151N) in complex with an 8 bp dsDNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-17
Detector	MAR CCD 165 mm
Wavelength(s)	0.80150
Spacegroup name	P 21 21 2
Unit cell lengths	79.960, 107.150, 44.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.130 - 3.040
R-factor	0.259
Rwork	0.256
R-free	0.32800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDN ENTRY 3FZI
RMSD bond length	0.009
RMSD bond angle	1.381
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.424	37.450	2.890
High resolution limit [Å]	2.740	8.660	2.740
Rmerge	0.117	0.050	0.471
Total number of observations	80599	2536	11708
Number of reflections	10553
<I/σ(I)>	5.881	10.4	1.6
Completeness [%]	100.0	98.7	100
Redundancy	7.6	6.5	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	reservoir: 5% (w/v) PEG 4000, 50mM KCl, 100mM MES pH 5.6, 10mM MgCl2; complex solution: 230mM NaCl, 8mM HEPES-KOH pH 7.6, 2mM MgCl2, 3mM DTT, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	NaCl
10	1	2	H2O
2	1	1	HEPES-KOH
3	1	1	MgCl2
4	1	1	DTT
5	1	1	H2O
6	1	2	PEG 4000
7	1	2	KCl
8	1	2	MES
9	1	2	MgCl2