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. |