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 |