7SIG
Crystal Structure of HLA B*3501 in complex with NPDIVIYQY, an 9-mer epitope from HIV-I
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-17 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.98 |
| Spacegroup name | H 3 |
| Unit cell lengths | 157.822, 157.822, 42.394 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.560 - 1.741 |
| R-factor | 0.1879 |
| Rwork | 0.186 |
| R-free | 0.21630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lnr |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.940 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (19-MAR-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.560 | 45.560 | 1.770 |
| High resolution limit [Å] | 1.740 | 9.050 | 1.740 |
| Rmerge | 0.054 | 0.022 | 0.865 |
| Rmeas | 0.060 | 0.025 | 0.963 |
| Rpim | 0.026 | 0.011 | 0.418 |
| Total number of observations | 209488 | 1481 | 10706 |
| Number of reflections | 40150 | 287 | 2099 |
| <I/σ(I)> | 13.4 | 43.3 | 1.3 |
| Completeness [%] | 99.6 | 98.2 | 93.1 |
| Redundancy | 5.2 | 5.2 | 5.1 |
| CC(1/2) | 0.999 | 0.999 | 0.695 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 0.2M Ammonium Acetate, 20% PEG4000 |
