7SGM
Crystal structure of a Fab variant containing a fluorescent noncanonical amino acid with blocked excited state proton transfer and in complex with its antigen, CD40L
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-05-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 226.847, 131.252, 97.296 |
| Unit cell angles | 90.00, 109.10, 90.00 |
Refinement procedure
| Resolution | 48.420 - 2.000 |
| R-factor | 0.1945 |
| Rwork | 0.193 |
| R-free | 0.22810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6w9g |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.869 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
| Rmerge | 0.171 | 0.118 | 0.551 |
| Rmeas | 0.200 | 0.137 | 0.656 |
| Rpim | 0.104 | 0.070 | 0.353 |
| Total number of observations | 611818 | ||
| Number of reflections | 175991 | 9172 | 8768 |
| <I/σ(I)> | 5.9 | ||
| Completeness [%] | 97.8 | 100 | 97.4 |
| Redundancy | 3.5 | 3.8 | 3.3 |
| CC(1/2) | 0.973 | 0.702 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 16-24% PEG MME 2000, 0.1 M Trimethylamine N-oxide, 0.1 M Tris-HCl pH 7.5-9.0 |
