2I7O

Structure of Re(4,7-dimethyl-phen)(Thr124His)(Lys122Trp)(His83Gln)AzCu(II), a Rhenium modified Azurin mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	77
Detector technology	CCD
Collection date	2006-05-23
Detector	ADSC QUANTUM 210
Wavelength(s)	0.972
Spacegroup name	I 2 2 2
Unit cell lengths	63.223, 69.075, 68.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.500
Rwork	0.236
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.500
Rmerge	0.236
Number of reflections	344927
<I/σ(I)>	34.4
Completeness [%]	99.6
Redundancy	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.2	298	20-24% PEG 4000, 100 mM LiNO3, 100 mM citric acid, pH 3.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K