6KAT
Carbonmonoxy human hemoglobin A in the R2 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 | 2018-11-23 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.031, 96.398, 99.997 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.730 - 1.700 |
| R-factor | 0.1715 |
| Rwork | 0.170 |
| R-free | 0.20340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bbb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.020 |
| 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] | 19.730 | 19.730 | 1.760 |
| High resolution limit [Å] | 1.700 | 6.360 | 1.700 |
| Rmerge | 0.090 | 0.070 | 0.492 |
| Rmeas | 0.098 | 0.076 | 0.536 |
| Rpim | 0.038 | 0.031 | 0.210 |
| Total number of observations | 419832 | 8095 | 43382 |
| Number of reflections | 65594 | 1346 | 6793 |
| <I/σ(I)> | 13.3 | 23.3 | 3.6 |
| Completeness [%] | 99.9 | 96.5 | 100 |
| Redundancy | 6.4 | 6 | 6.4 |
| CC(1/2) | 0.996 | 0.994 | 0.908 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5.8 | 293 | 18%w/v PEG 6000, 100 mM sodium cacodylate-hydrochloride buffer, 10%v/v glycerol |
