5FND
Dynamic Undocking and the Quasi-Bound State as tools for Drug Design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER D8 VENTURE TXS GENERATOR |
| Temperature [K] | 100 |
| Detector technology | CMOS |
| Collection date | 2014-10-28 |
| Detector | BRUKER PHOTON 100 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 64.960, 88.412, 99.059 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.320 - 2.000 |
| R-factor | 0.22548 |
| Rwork | 0.221 |
| R-free | 0.30777 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wi6 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.958 |
| Data reduction software | SAINT |
| Data scaling software | SADABS |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.970 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.050 | 0.410 |
| Number of reflections | 19011 | |
| <I/σ(I)> | 11.1 | 1.34 |
| Completeness [%] | 96.7 | 90.9 |
| Redundancy | 3.01 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | pH 6.5 |
