1PYZ

CRYSTALLOGRAPHIC STRUCTURE OF MIMOCHROME IV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-04-21
Detector	MARRESEARCH
Wavelength(s)	1.000, 1.604, 1.606, 1.612
Spacegroup name	P 64 2 2
Unit cell lengths	65.536, 65.536, 23.529
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	16.400 - 1.250
Rwork	0.173
R-free	0.17900
Structure solution method	MAD on the cobalt edge
RMSD bond length	0.010
RMSD bond angle	2.600
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MLPHARE
Refinement software	SHELX (VERSION 97-1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.400	1.320
High resolution limit [Å]	1.250	1.250
Rmerge	0.093	0.636
Number of reflections	8061
<I/σ(I)>	15	3.1
Completeness [%]	94.4	86.4
Redundancy	15	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION			water and 2-propanol, EVAPORATION