8D8I

Crystal structure of Reverb alpha in complex with synthetic agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	H 3 2
Unit cell lengths	115.073, 115.073, 107.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	73.030 - 2.504
R-factor	0.2069
Rwork	0.205
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In house structure
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	XDS (jan 10, 2022)
Data scaling software	STARANISO (2.3.77)
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.027	73.027	2.734
High resolution limit [Å]	2.504	7.458	2.504
Rmerge	0.069	0.029	1.514
Rmeas	0.074	0.031	1.602
Rpim	0.026	0.011	0.517
Total number of observations	58812	2682	3274
Number of reflections	7248	385	350
<I/σ(I)>	18.44	51.19	1.42
Completeness [%]	85.5	96	32.6
Completeness (spherical) [%]	75.7	96.0	16.1
Completeness (ellipsoidal) [%]	85.5	96.0	32.6
Redundancy	8.11	6.97	9.35
CC(1/2)	0.999	0.999	0.559
Anomalous completeness (spherical)	73.2	91.0	15.2
Anomalous completeness	83.2	91.0	31.5
Anomalous redundancy	4.3	4.1	5.0
CC(ano)	-0.069	-0.113	-0.110
|DANO|/σ(DANO)	0.8	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.704 Å	1.000, 1.000, 1.000
2.704 Å	0.000, 0.000, 0.000
2.413 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295.15	80mM Na Hepes pH7.5, 200mM proline, 8% glycerol and 18% PEG3350