8CNZ
mmLarE-[4Fe-4S] phased by Fe-SAD
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-10 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97857, 1.74013 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 187.516, 209.215, 195.799 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.370 - 3.600 |
| R-factor | 0.2541 |
| Rwork | 0.253 |
| R-free | 0.28010 |
| Structure solution method | SAD |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.920 |
| Data reduction software | XDS (Jan 31, 2020) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | SHELXCD (2013/2) |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 113.688 | 113.688 | 3.482 |
| High resolution limit [Å] | 3.145 | 9.990 | 3.145 |
| Rmerge | 0.170 | 0.060 | 1.167 |
| Rmeas | 0.186 | 0.067 | 1.271 |
| Rpim | 0.075 | 0.028 | 0.499 |
| Total number of observations | 263306 | 11680 | 14083 |
| Number of reflections | 44021 | 2200 | 2201 |
| <I/σ(I)> | 7 | 22.79 | 1.66 |
| Completeness [%] | 93.7 | 98.3 | 65.8 |
| Redundancy | 5.98 | 5.31 | 6.4 |
| CC(1/2) | 0.996 | 0.996 | 0.614 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 4.1 M NaCl, 0.1 M Hepes pH 7.5, 0.1M NaI. |
