7TC6

All Phe-Azurin variant - F15W

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03324
Spacegroup name	P 21 21 21
Unit cell lengths	54.782, 59.525, 74.342
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.140 - 1.850
Rwork	0.189
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4azu
RMSD bond length	0.010
RMSD bond angle	1.529
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]	44.140	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.038	0.213
Rmeas	0.054
Number of reflections	20615	999
<I/σ(I)>	11.4	3.1
Completeness [%]	96.7	76.6
Redundancy	1.9	1.8
CC(1/2)	0.997	0.890

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)