3JT2

Cu(II) N47S/M121L variant of Pseudomonas Aeruginosa azurin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Detector technology	CCD
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	49.270, 49.880, 105.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.100
R-factor	0.2235
Rwork	0.224
R-free	0.28840
Structure solution method	AB INITIO
Starting model (for MR)	4azu
RMSD bond length	0.005
RMSD bond angle	1.626
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall
Low resolution limit [Å]	10.000
High resolution limit [Å]	2.100
Number of reflections	11163
Completeness [%]	86.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	80mM sodium acetate, 0.24M calcium chloride, 0.24M lithium nitrate, 25% PEG 8000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K