3HH6
New azaborine compounds bind to the T4 lysozyme L99A cavity -ethylbenzene as control
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 59.799, 59.799, 95.568 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.860 - 1.250 |
| R-factor | 0.16278 |
| Rwork | 0.162 |
| R-free | 0.18170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dmv |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.151 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.860 | 1.270 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.052 | 0.221 |
| Number of reflections | 55190 | |
| <I/σ(I)> | 44.1 | 9.9 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 14.4 | 9.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 277 | 2.0-2.2M K/Na phosphase, 50mM BME, 50mM HED (vapor-diffusion for complex preparation), pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
