2HXA

Crystal structure of Cu(I) Azurin with the metal-binding loop sequence "CTFPGHSALM" replaced with "CSPHQGAGM", at pH3.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2006-03-23
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	38.338, 65.726, 97.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.560 - 2.210
R-factor	0.202
Rwork	0.199
R-free	0.26700
Structure solution method	Direct use of Oxidised structure in same crystal form
RMSD bond length	0.011
RMSD bond angle	1.289
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.560	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.081	0.343
Total number of observations		15530
Number of reflections	12989
<I/σ(I)>	21	5.4
Completeness [%]	99.9	99.9
Redundancy	6.2	5.8

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 ascorbate and pH3.5 buffer following growth, VAPOR DIFFUSION, HANGING DROP, temperature 293K