6XES

Tubulin-RB3_SLD in complex with compound 40a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-21
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	66.178, 126.966, 250.155
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.550 - 2.320
R-factor	0.1726
Rwork	0.171
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xiw
RMSD bond length	0.007
RMSD bond angle	0.893
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.350
High resolution limit [Å]	2.300	2.300
Rmerge	0.125	0.759
Rpim	0.043	0.276
Number of reflections	89968	5276
<I/σ(I)>	19.3	1.5
Completeness [%]	99.2	93.9
Redundancy	8.4	6.8
CC(1/2)	0.993	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	PEG 4000, ammonium sulfate, tri-sodium citrate