3IN0

Crystal structure of the F114P/M121Q 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 1
Unit cell lengths	44.260, 49.590, 60.510
Unit cell angles	100.39, 103.42, 104.31

Refinement procedure

Resolution	10.000 - 2.350
R-factor	0.2482
Rwork	0.246
R-free	0.28580
Structure solution method	AB INITIO
RMSD bond length	0.006
RMSD bond angle	1.662
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	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.065
Number of reflections	29479
Redundancy	3.8

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