3IN2

Crystal structure of the N47S/M121L variant of Pseudomonas aeruginosa azurin in the Cu(II) state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1000
Spacegroup name	P 43 21 2
Unit cell lengths	49.660, 49.660, 105.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.600
R-factor	0.2381
Rwork	0.238
R-free	0.26610
Structure solution method	AB INITIO
RMSD bond length	0.004
RMSD bond angle	1.560
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXD
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.700
High resolution limit [Å]	2.600	2.600
Number of reflections	4005
<I/σ(I)>	26.5
Completeness [%]	92.8
Redundancy	22.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	PEG 8000, 0.08M NaOAc, 0.2M Lithium nitrate, 0.2M Calcium chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K