3HTB
2-propylphenol in complex with T4 lysozyme L99A/M102Q
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 296 |
Detector technology | CCD |
Collection date | 2008-07-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.11589 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 59.950, 59.950, 96.610 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.630 - 1.810 |
R-factor | 0.19835 |
Rwork | 0.197 |
R-free | 0.24511 |
Structure solution method | REFMAC |
Starting model (for MR) | 1lgu |
RMSD bond length | 0.024 |
RMSD bond angle | 1.966 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.860 |
High resolution limit [Å] | 1.810 | 1.810 |
Rmerge | 0.065 | 0.323 |
Number of reflections | 17966 | |
<I/σ(I)> | 22.48 | 5.6 |
Completeness [%] | 95.1 | 100 |
Redundancy | 8.43 | 8.96 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 2.2M sodium-potassium phosphate, 0.05M beta-mercaptoethanol, 0.05M 2-hydroxyethyldisulfide, pH 6.5, vapor diffusion, hanging drop, temperature 277K |