9BCJ
Crystal structure of human hemoglobin in complex with the HbpA receptor from Corynebacterium diphtheriae
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-28 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.97903 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 58.925, 58.925, 286.146 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.600 - 1.691 |
| R-factor | 0.1898 |
| Rwork | 0.189 |
| R-free | 0.21470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.910 |
| Data reduction software | XDS (BUILT=20220820) |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.8.3) |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.596 | 19.596 | 1.835 |
| High resolution limit [Å] | 1.691 | 5.227 | 1.691 |
| Rmerge | 0.091 | 0.060 | 1.189 |
| Rmeas | 0.096 | 0.064 | 1.266 |
| Rpim | 0.028 | 0.020 | 0.422 |
| Total number of observations | 492180 | 21425 | 18155 |
| Number of reflections | 43427 | 2170 | 2171 |
| <I/σ(I)> | 12.86 | 31.81 | 1.81 |
| Completeness [%] | 94.5 | 99.6 | 70.4 |
| Completeness (spherical) [%] | 75.1 | 99.6 | 17.6 |
| Completeness (ellipsoidal) [%] | 94.5 | 99.6 | 70.4 |
| Redundancy | 11.33 | 9.87 | 8.36 |
| CC(1/2) | 0.999 | 0.999 | 0.695 |
| Anomalous completeness (spherical) | 73.8 | 99.1 | 17.0 |
| Anomalous completeness | 94.6 | 99.1 | 73.2 |
| Anomalous redundancy | 6.2 | 6.0 | 4.5 |
| CC(ano) | -0.198 | -0.091 | -0.058 |
| |DANO|/σ(DANO) | 0.7 | 0.7 | 0.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 20% PEG-2000 MME, 100 mM Tris, 240 mM TMAO |
