4KO5

Investigating the functional significance of the interlocked pair structural determinants in Pseudomonas aeruginosa azurin (V31I/W48L/V95I/Y108F)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-20
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	45.920, 55.620, 83.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.246 - 1.790
R-factor	0.186
Rwork	0.183
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.069
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.304
High resolution limit [Å]	1.790	1.790
Number of reflections	18925
Completeness [%]	94.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	100 mM Tris-HCl, 100 mM lithium nitrate, 10 mM copper sulfate, 30% PEG4000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K