5GV5
Crystal structure of Candida antarctica Lipase B with active Ser105 modified with a phosphonate inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 5C (4A) |
| Synchrotron site | PAL/PLS |
| Beamline | 5C (4A) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-07-04 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 92.462, 123.222, 150.316 |
| Unit cell angles | 90.00, 96.20, 90.00 |
Refinement procedure
| Resolution | 30.630 - 2.890 |
| R-factor | 0.17407 |
| Rwork | 0.171 |
| R-free | 0.22864 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.743 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.950 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.108 | 0.432 |
| Number of reflections | 74402 | |
| <I/σ(I)> | 16.3 | 4.1 |
| Completeness [%] | 99.7 | 99.5 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 1.2 M Ammonium dihydrogen phosphate, Tris |
