4UM1
Engineered Ls-AChBP with alpha4-alpha4 binding pocket in complex with NS3573
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 77.328, 123.104, 127.450 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.178 - 2.830 |
| R-factor | 0.1948 |
| Rwork | 0.193 |
| R-free | 0.23070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u8k |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.096 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.180 | 2.980 |
| High resolution limit [Å] | 2.830 | 2.830 |
| Rmerge | 0.210 | 1.370 |
| Number of reflections | 29761 | |
| <I/σ(I)> | 10.5 | 2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.8 | 7.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 0.1 M TRIS BASE (PH 8.0), 1-3% V/V POLYETHYLENE GLYCOL (PEG) 400 AND 1.8-2.3 M (NH4)2SO4 |
