6UDB

Spectroscopic and structural characterization of a genetically encoded direct sensor for protein-ligand interactions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	46.458, 85.555, 58.098
Unit cell angles	90.00, 99.00, 90.00

Refinement procedure

Resolution	42.780 - 1.550
R-factor	0.167
Rwork	0.166
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ry2
RMSD bond length	0.022
RMSD bond angle	2.147
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.780	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	64849	3014
<I/σ(I)>	10.9	1.3
Completeness [%]	99.6
Redundancy	1
CC(1/2)	0.923	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	500 ul of 0.1 M Bis-Tris, pH 6.5, 25% w/v polyethylene glycol 3350 in the reservoir with 2 ul of reservoir buffer mixed with 2 ul of 10 mg/ml of protein in the drop