7DP8

Crystal structure of T2R-TTL-Cevipabulin-eribulin complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97855
Spacegroup name	P 21 21 21
Unit cell lengths	103.937, 159.071, 176.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.460 - 2.446
R-factor	0.2287
Rwork	0.227
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jh7
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.489
High resolution limit [Å]	2.446	2.446
Rpim	0.027	0.371
Number of reflections	102989	5328
<I/σ(I)>	15
Completeness [%]	95.1
Redundancy	12.9
CC(1/2)	0.990	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	6% poly(ethylene glycol) 4000, 8% glycerol, 0.1 M MES (pH 6.7), 30 mM CaCl2 and 30 mM MgCl2