4PA0

Omecamtiv Mercarbil binding site on the Human Beta-Cardiac Myosin Motor Domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-24
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 1 21 1
Unit cell lengths	100.167, 88.924, 137.786
Unit cell angles	90.00, 93.92, 90.00

Refinement procedure

Resolution	45.961 - 2.250
R-factor	0.2034
Rwork	0.201
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p7h
RMSD bond length	0.011
RMSD bond angle	1.327
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.042	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.128	1.499
Number of reflections	106961
<I/σ(I)>	7.8	0.8
Completeness [%]	93.8	84
Redundancy	3.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	295	Tacsimate, pH 6.0, PEG 3350, glycerol, MgCL2, TCEP and ligand, omecamptiv mercarbil