7CLD

Crystal structure of T2R-TTL-Cevipabulin 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	2019-10-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9730
Spacegroup name	P 21 21 21
Unit cell lengths	104.422, 160.778, 174.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.026 - 2.611
R-factor	0.2081
Rwork	0.207
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cb4
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	HKL-3000
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.026	2.640
High resolution limit [Å]	2.600	2.600
Number of reflections	89451	4378
<I/σ(I)>	23.6
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	1.000	0.632

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.