4WKX

Reversible S-Nitrosylation in an Engineered Mutant of Pseudomonas aeruginosa Azurin with Red Copper Site

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
Collection date	2012-07-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0750
Spacegroup name	P 31 2 1
Unit cell lengths	47.774, 47.774, 241.641
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.373 - 1.940
R-factor	0.2007
Rwork	0.198
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.031
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.940	4.180	1.940
Rmerge	0.106	0.081	0.340
Total number of observations	310962
Number of reflections	24998
<I/σ(I)>	9.5
Completeness [%]	100.0	99.7	100
Redundancy	12.4	12.3	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	25% PEG 4000, 100 mM LiNO3, 10 mM CuSO4 and 100 mM Tris