8JS6
Dimeric PAS domains of oxygen sensor FixL in complex with cyanide-bound ferric heme
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL45XU |
| Synchrotron site | SPring-8 |
| Beamline | BL45XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-06-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.7382 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 187.834, 198.733, 266.320 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.680 - 2.700 |
| R-factor | 0.22 |
| Rwork | 0.219 |
| R-free | 0.24720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS (20180126) |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | SHELX (2018/2) |
| Refinement software | PHENIX (1.20.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.690 | 49.690 | 2.750 |
| High resolution limit [Å] | 2.700 | 14.790 | 2.700 |
| Rmerge | 0.105 | 0.037 | 2.401 |
| Rmeas | 0.109 | 0.039 | 2.490 |
| Rpim | 0.030 | 0.011 | 0.659 |
| Total number of observations | 1799377 | 11477 | 95511 |
| Number of reflections | 135992 | 908 | 6707 |
| <I/σ(I)> | 15.5 | 50.4 | 1.2 |
| Completeness [%] | 100.0 | 97.6 | 100 |
| Redundancy | 13.2 | 12.6 | 14.2 |
| CC(1/2) | 0.999 | 0.999 | 0.582 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 1.5 M Ammonium sulfate, 0.1 M MES, 0.05 M KCN |
