6JVK
Crystal structure of human MTH1 in complex with compound MI1012
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13B1 |
Synchrotron site | NSRRC |
Beamline | BL13B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-10-02 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.028, 67.780, 79.592 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.706 - 2.100 |
R-factor | 0.1893 |
Rwork | 0.182 |
R-free | 0.24990 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.145 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.180 |
High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
Rmerge | 0.066 | 0.031 | 0.262 |
Rmeas | 0.075 | 0.036 | 0.297 |
Rpim | 0.035 | 0.017 | 0.138 |
Number of reflections | 19183 | 2052 | 1849 |
<I/σ(I)> | 11.4 | ||
Completeness [%] | 99.7 | 99.2 | 98.9 |
Redundancy | 4.6 | 4.3 | 4.4 |
CC(1/2) | 0.999 | 0.939 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 3.75 | 298 | 30% PEG6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75 |