3HTF
4-chloro-1h-pyrazole 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 | 2007-09-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.11589 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 59.960, 59.960, 96.600 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.970 - 1.850 |
| R-factor | 0.164 |
| Rwork | 0.163 |
| R-free | 0.20800 |
| Structure solution method | REFMAC |
| Starting model (for MR) | 1lgu |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.273 |
| 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 | 1.950 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.098 | 0.301 |
| Number of reflections | 17665 | 2532 |
| <I/σ(I)> | 16.01 | 8.9 |
| Completeness [%] | 99.6 | 99.2 |
| Redundancy | 8.76 | 9.01 |
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 |
