3HH3
New azaborine compounds bind to the T4 lysozyme L99A cavity - 1,2-dihydro-1,2-azaborine
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 | 59.904, 59.904, 95.443 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.580 - 1.250 |
R-factor | 0.16747 |
Rwork | 0.166 |
R-free | 0.18721 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dmv |
RMSD bond length | 0.007 |
RMSD bond angle | 1.172 |
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] | 45.580 | 1.270 |
High resolution limit [Å] | 1.250 | 1.250 |
Rmerge | 0.071 | 0.269 |
Number of reflections | 55239 | |
<I/σ(I)> | 33.6 | 9.1 |
Completeness [%] | 99.9 | 100 |
Redundancy | 15.5 | 10.5 |
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 |