6JVS
Crystal structure of human MTH1 in complex with compound MI1029
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, 68.371, 79.375 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.730 - 2.100 |
R-factor | 0.2048 |
Rwork | 0.199 |
R-free | 0.25220 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14_3260) |
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 | 0.050 | 0.033 | 0.132 |
Rmeas | 0.058 | 0.039 | 0.152 |
Rpim | 0.029 | 0.019 | 0.074 |
Number of reflections | 19332 | 2050 | 1882 |
<I/σ(I)> | 14.2 | ||
Completeness [%] | 99.7 | 98.3 | 100 |
Redundancy | 3.9 | 3.7 | 4.1 |
CC(1/2) | 0.998 | 0.987 |
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 |