6KA9
Crosslinked alpha(Fe-CO)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Dark
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) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.639, 94.189, 100.317 |
| Unit cell angles | 90.00, 101.63, 90.00 |
Refinement procedure
| Resolution | 19.829 - 1.400 |
| R-factor | 0.1671 |
| Rwork | 0.166 |
| R-free | 0.19110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j3z |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.007 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_1839) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.830 | 19.830 | 1.450 |
| High resolution limit [Å] | 1.400 | 5.240 | 1.400 |
| Rmerge | 0.061 | 0.040 | 0.325 |
| Rmeas | 0.069 | 0.045 | 0.372 |
| Rpim | 0.031 | 0.020 | 0.175 |
| Total number of observations | 986182 | 21520 | 87392 |
| Number of reflections | 227212 | 4308 | 22669 |
| <I/σ(I)> | 13.8 | 34.2 | 3.5 |
| Completeness [%] | 98.4 | 95 | 93.7 |
| Redundancy | 4.3 | 5 | 3.9 |
| CC(1/2) | 0.998 | 0.998 | 0.829 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 6.6 | 293 | 18%w/v PEG 3350, 50 mM citrate-ammonium buffer, 150 mM dipotassium sulfate |
