1OVR

CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL di-Mn(II)-DF1-L13

Experimental procedure

Experimental method	1.200
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-06-15
Detector	MARRESEARCH
Wavelength(s)	1.2000
Spacegroup name	C 2 2 21
Unit cell lengths	88.888, 149.177, 38.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.990
R-factor	0.22931
Rwork	0.226
R-free	0.30542
Structure solution method	UNCONVENTIONAL METHOD USING THE GROUP-SUBGROUP RELATION
RMSD bond length	0.023
RMSD bond angle	1.857
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.400	2.010
High resolution limit [Å]	2.990	1.910
Rmerge	0.051	0.168
Number of reflections	5371
<I/σ(I)>	16.5	7
Completeness [%]	98.1	98.1
Redundancy	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	peg 400, Buffer Tris-HCl, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 298K