7SIH
Crystal Structure of HLA B*3503 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 | 2020-11-30 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.898, 81.706, 110.024 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.190 - 1.900 |
| R-factor | 0.2039 |
| Rwork | 0.202 |
| R-free | 0.23210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lnr |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.920 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | BUSTER (2.10.3 (19-MAR-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.190 | 46.190 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.139 | 0.054 | 0.952 |
| Rmeas | 0.156 | 0.062 | 1.073 |
| Rpim | 0.070 | 0.031 | 0.485 |
| Total number of observations | 181802 | 1702 | 11345 |
| Number of reflections | 36900 | 394 | 2304 |
| <I/σ(I)> | 7.5 | 20.8 | 1.6 |
| Completeness [%] | 99.9 | 99 | 100 |
| Redundancy | 4.9 | 4.3 | 4.9 |
| CC(1/2) | 0.992 | 0.990 | 0.696 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M HEPES, 20% PEG8000 |
