6F1X
Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-06-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97626 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.380, 67.270, 82.290 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.680 - 1.900 |
R-factor | 0.19663 |
Rwork | 0.194 |
R-free | 0.24483 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3q93 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.519 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.680 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.164 | 1.732 |
Rmeas | 0.171 | 1.804 |
Rpim | 0.047 | 0.498 |
Number of reflections | 26731 | 2581 |
<I/σ(I)> | 12.4 | 1.6 |
Completeness [%] | 98.8 | 98.2 |
Redundancy | 13.1 | 12.7 |
CC(1/2) | 0.998 | 0.597 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 3.6 | 277 | 26% PEG6000, 0.1M Na-acetate pH 3.6, 0.22M LiSO4 |