7W1J
Crystal structure of carboxylesterase from Thermobifida fusca with J1K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-15 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.438, 79.943, 113.007 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.920 |
| R-factor | 0.1822 |
| Rwork | 0.180 |
| R-free | 0.21910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2got |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.030 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Number of reflections | 38958 | 5964 |
| <I/σ(I)> | 15.1 | |
| Completeness [%] | 99.3 | |
| Redundancy | 13.2 | |
| CC(1/2) | 0.998 | 0.825 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 25% w/v Poly(acrylic acid sodium salt) 5100, 0.02 M MgCl2, 0.1 M HEPES pH 7.5 |
