7C3S
Crystal structure of NE0047 (E143D) mutant in complex with 8-azaguanine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-12-12 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.491, 73.629, 109.997 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.330 - 1.660 |
| R-factor | 0.16139 |
| Rwork | 0.160 |
| R-free | 0.19291 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hrq |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.678 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.690 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmerge | 0.055 | 0.487 |
| Rmeas | 0.063 | |
| Rpim | 0.029 | 0.264 |
| Number of reflections | 37813 | 1845 |
| <I/σ(I)> | 22.8 | |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.225M MgCl2, 25% PEG 3350, 0.1M Bis-Tris, PH 5.5 |
