3I1U
Carboxypeptidase A Inhibited by a Thiirane Mechanism-Based inactivator
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X13 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-23 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8123 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.319, 57.504, 57.080 |
| Unit cell angles | 90.00, 99.14, 90.00 |
Refinement procedure
| Resolution | 20.540 - 1.391 |
| R-factor | 0.148 |
| Rwork | 0.148 |
| R-free | 0.16200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ctb |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.137 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Phasing software | PHASER (1.3.3) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.544 | 1.460 |
| High resolution limit [Å] | 1.380 | 1.380 |
| Rmerge | 0.068 | 0.379 |
| Total number of observations | 33362 | |
| Number of reflections | 53703 | |
| <I/σ(I)> | 20 | 1.8 |
| Completeness [%] | 96.6 | 77.8 |
| Redundancy | 6.1 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 20% PEG 3350, 0.2M AMMONIUM CHLORIDE, 0.02M TRIS, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
