7N03
Crystal structure of MTH1 in complex with compound 31
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-19 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.966 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 59.806, 66.068, 36.585 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.338 - 1.130 |
Rwork | 0.151 |
R-free | 0.18310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5anv |
RMSD bond length | 0.016 |
RMSD bond angle | 2.049 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.340 | 1.170 |
High resolution limit [Å] | 1.130 | 1.130 |
Rmerge | 0.060 | |
Rpim | 0.020 | 0.680 |
Number of reflections | 54483 | 4727 |
<I/σ(I)> | 17.6 | 1.5 |
Completeness [%] | 98.9 | 89.1 |
Redundancy | 12.3 | 9.2 |
CC(1/2) | 0.999 | 0.604 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 3 | 277 | 29.5% (w/v) PEG 6k, 200 mM lithium sulfate, 100 mM sodium acetate pH 3.0 |