8QYU

Beta-cardiac myosin S1 fragment in the pre-powerstroke state complexed to Omecamtiv mecarbil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	97.996, 122.503, 187.463
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.630 - 1.960
R-factor	0.194
Rwork	0.191
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.547	2.128
High resolution limit [Å]	1.928	1.928
Rmerge	0.153	1.267
Number of reflections	97819	4891
<I/σ(I)>	7.9	1.5
Completeness [%]	93.9	73.7
Redundancy	4.8	6.2
CC(1/2)	0.991	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	2mM MgADP 5 mM Omecamtiv mecarbil 2mM vanadate 24% PEG 3350 5% Tacsimate pH 6.0 5mM TCEP 20% Glycerol 10% DMSO DMSO