6KAE
Crosslinked alpha(Fe-CO)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Light
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 95 |
| Detector technology | PIXEL |
| Collection date | 2018-06-15 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.903, 94.593, 100.595 |
| Unit cell angles | 90.00, 101.69, 90.00 |
Refinement procedure
| Resolution | 19.899 - 1.450 |
| R-factor | 0.1753 |
| Rwork | 0.174 |
| R-free | 0.19950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j3z |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.034 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless (0.2.7) |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_1839) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.900 | 19.900 | 1.500 |
| High resolution limit [Å] | 1.450 | 5.430 | 1.450 |
| Rmerge | 0.077 | 0.046 | 0.426 |
| Rmeas | 0.088 | 0.051 | 0.492 |
| Rpim | 0.040 | 0.022 | 0.240 |
| Total number of observations | 877794 | 19234 | 76490 |
| Number of reflections | 207349 | 3892 | 21144 |
| <I/σ(I)> | 10.2 | 25.4 | 2.5 |
| Completeness [%] | 98.7 | 94.4 | 96.1 |
| Redundancy | 4.2 | 4.9 | 3.6 |
| CC(1/2) | 0.998 | 0.998 | 0.643 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 6.6 | 293 | 18%w/v PEG3350, 50 mM citrate-ammonium buffer, 150 mM dipotassium sulfate |
