6KAU
Carbonmonoxy human hemoglobin A in the R2 quaternary structure at 140 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] | 140 |
| Detector technology | PIXEL |
| Collection date | 2018-11-23 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.124, 96.436, 100.263 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.767 - 1.600 |
| R-factor | 0.1794 |
| Rwork | 0.178 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bbb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.002 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless (0.2.7) |
| Phasing software | PDBSET |
| Refinement software | PHENIX (dev_1839) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.770 | 19.770 | 1.660 |
| High resolution limit [Å] | 1.600 | 5.990 | 1.600 |
| Rmerge | 0.081 | 0.056 | 0.622 |
| Rmeas | 0.089 | 0.062 | 0.672 |
| Rpim | 0.034 | 0.025 | 0.253 |
| Total number of observations | 501521 | 8950 | 51880 |
| Number of reflections | 76895 | 1489 | 7712 |
| <I/σ(I)> | 14.1 | 27.8 | 3.2 |
| Completeness [%] | 97.7 | 89.9 | 94.3 |
| Redundancy | 6.5 | 6 | 6.7 |
| CC(1/2) | 0.997 | 0.994 | 0.894 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5.8 | 293 | 18%w/v PEG6000, 100 mM sodium cacodylate-hydrochloride buffer, 10%v/v glycerol |
