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 |