4A5Z
Structures of MITD1
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Wavelength(s) | 0.98050, 0.98070, 0.95000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.020, 109.410, 74.460 |
| Unit cell angles | 90.00, 100.55, 90.00 |
Refinement procedure
| Resolution | 73.200 - 2.300 |
| R-factor | 0.1922 |
| Rwork | 0.191 |
| R-free | 0.22190 |
| Structure solution method | MAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | SHARP |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 73.200 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.170 | 0.630 |
| Number of reflections | 34453 | |
| <I/σ(I)> | 12.1 | 3.8 |
| Completeness [%] | 98.5 | 97.9 |
| Redundancy | 7.5 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 200 MM NACL, 100 MM BISTRIS PH6.5 |
