5NGR
Crystal structure of human MTH1 in complex with fragment inhibitor 8-(methylsulfanyl)-7H-purin-6-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-12-07 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.8726 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.902, 67.842, 82.131 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.400 - 2.200 |
R-factor | 0.21275 |
Rwork | 0.210 |
R-free | 0.25390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zr1 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.541 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.400 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.234 | 2.007 |
Number of reflections | 17597 | 1502 |
<I/σ(I)> | 8.1 | 2 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.3 | 6.5 |
CC(1/2) | 0.991 | 0.545 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 5 mmol/L compound and 6 mmol/L MgCl2 were added to MTH1. Sitting drop vapor diffusion experiments at 293K were performed, and MTH1 (9.34 mg/mL) was mixed with reservoir solution (30% (w/v) PEG6000, 0.1 mol/L Sodium Acetate pH 3.7 and 0.2 mol/L LiSO4 in a 1:1 ratio. |