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 |