7MI1

X-ray structure of yeast dynein motor domain in the presence of a pyrazolo-pyrimidinone-based compound (compound 20)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92009
Spacegroup name	P 2 21 21
Unit cell lengths	135.065, 157.917, 179.309
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.660 - 4.500
R-factor	0.2795
Rwork	0.276
R-free	0.31970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ai6
RMSD bond length	0.003
RMSD bond angle	0.574
Data reduction software	XDS (20180319)
Data scaling software	XSCALE (20180319)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.660	4.770
High resolution limit [Å]	4.500	4.500
Number of reflections	23226
<I/σ(I)>	5.99	1.13
Completeness [%]	99.5	98.3
Redundancy	6.8	6.5
CC(1/2)	0.995	0.484

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	100 mM Bis-Tris pH 6.9, 200 mM sodium acetate, 12% PEG 3350, and 10 mM TCEP