6CBU
Crystal structure of C4S3: A computationally designed immunogen to target Carbohydrate-Occluded Epitopes on the HIV envelope
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-12-04 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97817 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 26.069, 57.606, 62.940 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.490 - 1.200 |
| R-factor | 0.1435 |
| Rwork | 0.143 |
| R-free | 0.15320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2W4C Human common-type acylphosphatase variant A99 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.198 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.220 |
| High resolution limit [Å] | 1.200 | 3.260 | 1.200 |
| Rmerge | 0.056 | 0.047 | 0.130 |
| Rmeas | 0.059 | 0.049 | 0.135 |
| Rpim | 0.016 | 0.013 | 0.036 |
| Total number of observations | 424714 | ||
| Number of reflections | 30098 | 1689 | 1454 |
| <I/σ(I)> | 18.9 | ||
| Completeness [%] | 98.4 | 99.8 | 96.7 |
| Redundancy | 14.1 | 12.6 | 13.9 |
| CC(1/2) | 0.998 | 0.996 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 30% PEG 3350, 200 mM Bis-tris, pH 6.5, 200 mM LiSO4 |
