6F20
Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-03-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.972 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.150, 68.220, 82.620 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.630 - 2.000 |
R-factor | 0.19921 |
Rwork | 0.197 |
R-free | 0.23518 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5nhy |
RMSD bond length | 0.014 |
RMSD bond angle | 1.625 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER (2.7.17) |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.630 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.041 | 0.213 |
Rmeas | 0.046 | 0.240 |
Number of reflections | 23476 | 3641 |
<I/σ(I)> | 24.08 | 8.14 |
Completeness [%] | 98.9 | 96.4 |
Redundancy | 4.97 | 4.7 |
CC(1/2) | 0.999 | 0.975 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 3.6 | 277 | 27% PEG6000, 0.3M Lithium sulfate, 0.1M sodium acetate pH=3.6 |