4K9J

Structure of Re(CO)3(4,7-dimethyl-phen)(Thr126His)(Lys122Trp)(His83Glu)(Trp48Phe)(Tyr72Phe)(Tyr108Phe)AzCu(II), a Rhenium modified Azurin mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-12-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	F 2 2 2
Unit cell lengths	42.391, 93.215, 109.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.346 - 1.700
R-factor	0.1982
Rwork	0.196
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4azu
RMSD bond length	0.015
RMSD bond angle	1.769
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.099
Number of reflections	12078
Completeness [%]	99.3	98.5	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	298	protein buffer:40 mM imidazole, 2 mM NaCl. Reservoir: 100 mM imidazole, 100 mM LiNO3, 6.25 mM CuCl2, 27% PEG 4000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K