6KAH
Crosslinked alpha(Ni)-beta(Fe-CO) 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) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.529, 94.032, 99.793 |
| Unit cell angles | 90.00, 102.07, 90.00 |
Refinement procedure
| Resolution | 19.850 - 1.450 |
| R-factor | 0.1738 |
| Rwork | 0.173 |
| R-free | 0.19580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j40 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.965 |
| 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] | 19.850 | 19.850 | 1.500 |
| High resolution limit [Å] | 1.450 | 5.430 | 1.450 |
| Rmerge | 0.063 | 0.057 | 0.197 |
| Rmeas | 0.071 | 0.063 | 0.225 |
| Rpim | 0.032 | 0.027 | 0.106 |
| Total number of observations | 909011 | 18943 | 78215 |
| Number of reflections | 201015 | 3758 | 19523 |
| <I/σ(I)> | 14.5 | 26.5 | 5.4 |
| Completeness [%] | 97.8 | 93.8 | 90.7 |
| Redundancy | 4.5 | 5 | 4 |
| CC(1/2) | 0.997 | 0.995 | 0.947 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 6.6 | 293 | 20%w/v PEG 3350, 50 mM citrate-ammonium buffer, 150 mM dipotassium sulfate |
