8W3Y

Crystal structure of a computationally designed metalloprotein containing the metal-chelating, fluorogenic, non-canonical amino acid 3-(8-hydroxyquinolin-3-yl)-L-alanine: apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	101.8
Detector technology	PIXEL
Collection date	2021-06-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 31 2 1
Unit cell lengths	61.293, 61.293, 119.431
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.670 - 1.450
R-factor	0.1527
Rwork	0.150
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lbl
RMSD bond length	0.011
RMSD bond angle	1.231
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.510	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.112	6.103
Rmeas	0.117	6.398
Rpim	0.033	1.871
Total number of observations	558299	23811
Number of reflections	46164	2184
<I/σ(I)>	13.5	0.4
Completeness [%]	98.4
Redundancy	12.1	10.9
CC(1/2)	1.000	0.166

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	277	0.2 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.5, 20% w/v PEG3350