6KAI
Crosslinked alpha(Ni)-beta(Fe) 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 | 64.589, 94.415, 99.956 |
| Unit cell angles | 90.00, 101.97, 90.00 |
Refinement procedure
| Resolution | 19.880 - 1.450 |
| R-factor | 0.1759 |
| Rwork | 0.174 |
| R-free | 0.20160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j40 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.989 |
| 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] | 19.880 | 19.880 | 1.500 |
| High resolution limit [Å] | 1.450 | 5.430 | 1.450 |
| Rmerge | 0.085 | 0.070 | 0.279 |
| Rmeas | 0.096 | 0.078 | 0.320 |
| Rpim | 0.043 | 0.033 | 0.154 |
| Total number of observations | 900680 | 19155 | 74590 |
| Number of reflections | 202119 | 3787 | 19562 |
| <I/σ(I)> | 10 | 18.1 | 3.4 |
| Completeness [%] | 97.7 | 93.8 | 90.1 |
| Redundancy | 4.5 | 5.1 | 3.8 |
| CC(1/2) | 0.995 | 0.993 | 0.877 |
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 |
