3TVJ
Catalytic fragment of MASP-2 in complex with its specific inhibitor developed by directed evolution on SGCI scaffold
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-21 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9334 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.916, 62.471, 114.189 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.000 - 1.280 |
| R-factor | 0.15875 |
| Rwork | 0.156 |
| R-free | 0.20532 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | domains of PDB entry 1Q3X and PDB entry 1GL1 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.059 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.400 | 1.300 |
| High resolution limit [Å] | 1.280 | 1.300 | 1.280 |
| Rmerge | 0.065 | 0.523 | 0.752 |
| Number of reflections | 90627 | ||
| <I/σ(I)> | 15.1 | 3.63 | 2.54 |
| Completeness [%] | 95.8 | 94.1 | 93.3 |
| Redundancy | 5.44 | 5.05 | 5.06 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 24.5% PEG 5000 MME, 0.164 M ammonium sulphate, 82 mM MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
