6ISP
structure of Candida antarctica Lipase B mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-12-27 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.980, 155.970, 92.530 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.265 - 1.880 |
| R-factor | 0.2152 |
| Rwork | 0.213 |
| R-free | 0.23830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tca |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.924 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.265 | 1.910 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.132 | 0.993 |
| Number of reflections | 106440 | 5225 |
| <I/σ(I)> | 9.4 | 2.1 |
| Completeness [%] | 98.8 | 99.2 |
| Redundancy | 6.6 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | calcium acetate 0.2 M HEPES 0.1 M pH 7.5 PEG8000 12% Deoxy-BigCHAP 1.4 mM |
