4P5R

Structure of oxidized W45Y mutant of amicyanin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-31
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	27.147, 56.146, 28.688
Unit cell angles	90.00, 95.89, 90.00

Refinement procedure

Resolution	25.439 - 1.090
R-factor	0.1286
Rwork	0.127
R-free	0.15350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.821
Data reduction software	HKL-2000
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.439	50.000	1.130
High resolution limit [Å]	1.090	2.350	1.090
Rmerge	0.050	0.038	0.116
Total number of observations	225605
Number of reflections	33282
<I/σ(I)>	12.8
Completeness [%]	93.2	95.4	78
Redundancy	6.8	6.3	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Initial crystals were obtained from Hampton research ammonium sulfate screen (HR2-211). Bigger crystals grown by macro-seeding using 3.2M Na/K phosphate solution.