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 |