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 |