6JVQ
Crystal structure of human MTH1 in complex with compound MI1025
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13C1 |
Synchrotron site | NSRRC |
Beamline | BL13C1 |
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 | 59.122, 68.780, 78.874 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.817 - 2.197 |
R-factor | 0.2027 |
Rwork | 0.196 |
R-free | 0.26630 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.970 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.280 |
High resolution limit [Å] | 2.197 | 4.730 | 2.200 |
Rmerge | 0.095 | 0.060 | 0.331 |
Rmeas | 0.115 | 0.072 | 0.401 |
Rpim | 0.063 | 0.040 | 0.221 |
Number of reflections | 16523 | 1708 | 1645 |
<I/σ(I)> | 9.2 | ||
Completeness [%] | 97.3 | 93 | 99.4 |
Redundancy | 3.3 | 3.3 | 3.1 |
CC(1/2) | 0.991 | 0.888 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 3.75 | 298 | 30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75 |