8UGW

Computational design of highly signaling active membrane receptors through de novo solvent-mediated allosteric networks

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	60.179, 73.668, 149.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.000 - 3.900
Rwork	0.300
R-free	0.33000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o79 5iu4
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.000	4.110
High resolution limit [Å]	3.900	3.900
Number of reflections	6413	914
<I/σ(I)>	7.2
Completeness [%]	99.3	99.6
Redundancy	6.3
CC(1/2)		0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7	295	100mM Hepes pH 7 + 27% PEG 300 + 50mM Sodium Potassium Tartrate