6LS4

A novel anti-tumor agent S-40 in complex with tubulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	82.680, 102.200, 131.500
Unit cell angles	90.00, 107.42, 90.00

Refinement procedure

Resolution	62.734 - 2.400
R-factor	0.223
Rwork	0.222
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jcb
Data reduction software	xia2
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.150	78.150	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.041	0.020	0.562
Rmeas	0.049	0.024	0.662
Rpim	0.026	0.013	0.348
Total number of observations	276833	2860	21198
Number of reflections	81134	949	5971
<I/σ(I)>	15.3	42.1	2
Completeness [%]	99.3	97.4	99.3
Redundancy	3.4	3	3.6
CC(1/2)	0.999	0.999	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	6% PEG 4000, 6% GLYCEROL, 30mM MAGNESIUM CHLORIDE, 30mM CALCIUM CHLORIDE, 3.3% Jeffamin M-600, 100mM MES