3HH5
New azaborine compounds bind to the T4 lysozyme L99A cavity - 1-ethyl-2-hydro-1,2-azaborine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-02-17 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.03318 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 59.989, 59.989, 95.466 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 22.820 - 1.250 |
R-factor | 0.16361 |
Rwork | 0.163 |
R-free | 0.18195 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dmv |
RMSD bond length | 0.007 |
RMSD bond angle | 1.167 |
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] | 22.820 | 1.270 |
High resolution limit [Å] | 1.250 | 1.250 |
Rmerge | 0.053 | 0.158 |
Number of reflections | 55067 | |
<I/σ(I)> | 34.9 | 8.8 |
Completeness [%] | 99.1 | 88.1 |
Redundancy | 9.5 | 2.4 |
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 |