2HX9

Crystal structure of Cu(I) Azurin with the metal-binding loop sequence "CTFPGHSALM" replaced with "CSPHQGAGM", at pH4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2006-03-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	38.420, 65.335, 97.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.000 - 1.700
R-factor	0.172
Rwork	0.170
R-free	0.21800
Structure solution method	Direct use of Oxidised structure in same crystal form
RMSD bond length	0.017
RMSD bond angle	1.548
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.233	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.053	0.293
Total number of observations		19566
Number of reflections	27616
<I/σ(I)>	10.3	2.6
Completeness [%]	99.9	100
Redundancy	5.1	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	29-31% PEG 4000, 100mM magnesium chloride, 100mM Sodium acetate. Crystal soaked in pH4 buffer and ascorbate following growth, pH 5, VAPOR DIFFUSION, HANGING DROP, temperature 293K