4C9X
Crystal structure of NUDT1 (MTH1) with S-crizotinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-05-16 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 36.200, 60.020, 67.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.710 - 1.200 |
| R-factor | 0.14801 |
| Rwork | 0.146 |
| R-free | 0.18159 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zr0 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.320 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.200 | 1.220 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.050 | 0.570 |
| Number of reflections | 46209 | |
| <I/σ(I)> | 10.4 | 2.2 |
| Completeness [%] | 99.6 | 99.8 |
| Redundancy | 3.9 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 0.2M AMMONIUM SULFATE, 24%(W/V) PEG 4000, pH 7.5 |
