6JVN
Crystal structure of human MTH1 in complex with compound MI1020
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 | 59.161, 67.495, 80.053 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.314 - 2.102 |
R-factor | 0.1963 |
Rwork | 0.190 |
R-free | 0.24820 |
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 | 0.051 | 0.041 | 0.106 |
Rmeas | 0.060 | 0.048 | 0.124 |
Rpim | 0.031 | 0.026 | 0.064 |
Number of reflections | 19185 | 2035 | 1880 |
<I/σ(I)> | 15.6 | ||
Completeness [%] | 99.5 | 98.2 | 99.5 |
Redundancy | 3.6 | 3.3 | 3.7 |
CC(1/2) | 0.996 | 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 |