6W9G
Crystal Structure of the Fab fragment of humanized 5c8 antibody containing the fluorescent non-canonical amino acid L-(7-hydroxycoumarin-4-yl)ethylglycine in complex with CD40L at pH 6.8
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-12-05 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 226.677, 131.200, 97.560 |
| Unit cell angles | 90.00, 108.82, 90.00 |
Refinement procedure
| Resolution | 48.470 - 1.820 |
| R-factor | 0.1804 |
| Rwork | 0.179 |
| R-free | 0.20670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1i9r |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.893 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.21) |
| Phasing software | PHASER (2.6.1) |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 92.340 | 92.340 | 1.850 |
| High resolution limit [Å] | 1.820 | 9.980 | 1.820 |
| Rmerge | 0.095 | 0.023 | 0.821 |
| Rmeas | 0.110 | 0.027 | 0.946 |
| Rpim | 0.054 | 0.013 | 0.462 |
| Total number of observations | 940304 | 6850 | 47655 |
| Number of reflections | 233196 | 1525 | 11608 |
| <I/σ(I)> | 9.4 | 33.9 | 1.6 |
| Completeness [%] | 97.2 | 99.8 | 98 |
| Redundancy | 4 | 4.5 | 4.1 |
| CC(1/2) | 0.997 | 0.993 | 0.328 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 20% PEG MME 2000, 0.1 M Trimethylamine N-oxide, 0.1 M Tris-HCl pH 7.5 |
