3LKJ
Small Molecule Inhibition of the TNF Family Cyokine CD40 Ligand Through a Subunit Fracture Mechanism
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2003-02-19 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.990 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.303, 67.607, 108.534 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.690 - 2.500 |
| R-factor | 0.23016 |
| Rwork | 0.226 |
| R-free | 0.30509 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID 1ALY |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.972 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.050 | 0.157 |
| Number of reflections | 16300 | |
| <I/σ(I)> | 30.7 | 5.8 |
| Completeness [%] | 98.5 | 98.5 |
| Redundancy | 4 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 24% Peg3350, 50mM Hepes pH 7.5, 0.2M Sodium Citrate, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
