7TC5

All Phe-Azurin variant - F15Y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	34.451, 53.830, 133.791
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.970 - 1.450
R-factor	0.1845
Rwork	0.183
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4azu
RMSD bond length	0.013
RMSD bond angle	1.748
Data scaling software	Aimless
Phasing software	MOLREP (11.0)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.600	1.470
High resolution limit [Å]	1.400	1.450
Rmerge	0.068	1.040
Number of reflections	45146	2184
<I/σ(I)>	11.5	1.7
Completeness [%]	99.9	99.8
Redundancy	6.2	6.3
CC(1/2)	0.999	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20 mg/mL protein in 0.1 M NaOAc (pH 5.0), 26.5-29% PEG 4000, 100 mM lithium nitrate, 10 mM copper sulfate, and 100 mM tris (pH 8.0)