6KAS
Carbonmonoxy human hemoglobin A in the R2 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 | 2018-11-23 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.963, 96.302, 99.950 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.718 - 1.650 |
| R-factor | 0.1761 |
| Rwork | 0.175 |
| R-free | 0.20150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bbb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.024 |
| 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] | 19.720 | 19.720 | 1.710 |
| High resolution limit [Å] | 1.650 | 6.170 | 1.650 |
| Rmerge | 0.089 | 0.070 | 0.500 |
| Rmeas | 0.097 | 0.076 | 0.546 |
| Rpim | 0.038 | 0.031 | 0.219 |
| Total number of observations | 455501 | 8831 | 45254 |
| Number of reflections | 71442 | 1462 | 7370 |
| <I/σ(I)> | 13.1 | 23.7 | 3.4 |
| Completeness [%] | 99.9 | 96.8 | 100 |
| Redundancy | 6.4 | 6 | 6.1 |
| CC(1/2) | 0.996 | 0.993 | 0.902 |
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 |
