7SIF
Crystal Structure of HLA B*3505 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 | 50.875, 81.904, 109.320 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.120 - 1.730 |
| R-factor | 0.1998 |
| Rwork | 0.198 |
| R-free | 0.23030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lnr |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| 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] | 46.120 | 46.120 | 1.760 |
| High resolution limit [Å] | 1.730 | 8.990 | 1.730 |
| Rmerge | 0.125 | 0.047 | 1.854 |
| Rmeas | 0.133 | 0.051 | 1.973 |
| Rpim | 0.045 | 0.020 | 0.670 |
| Total number of observations | 402596 | 2961 | 22293 |
| Number of reflections | 48556 | 417 | 2637 |
| <I/σ(I)> | 9.2 | 19.9 | 1.6 |
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 8.3 | 7.1 | 8.5 |
| CC(1/2) | 0.997 | 0.990 | 0.773 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 0.1M BIS-TRIS, 25% PEG3350 |
