7QFA
Monoclinic crystal structure of PTG CBM21 in complex with beta-cyclodextrin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9718 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 66.830, 42.866, 168.994 |
| Unit cell angles | 90.00, 100.67, 90.00 |
Refinement procedure
| Resolution | 41.506 - 2.000 |
| R-factor | 0.175 |
| Rwork | 0.173 |
| R-free | 0.21170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2eef |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.057 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.810 | 46.810 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.106 | 0.038 | 0.953 |
| Rmeas | 0.115 | 0.043 | 1.035 |
| Rpim | 0.045 | 0.018 | 0.399 |
| Total number of observations | 208427 | 2042 | 15460 |
| Number of reflections | 31810 | 380 | 2338 |
| <I/σ(I)> | 12 | 36.1 | 2.2 |
| Completeness [%] | 99.0 | 96.3 | 98.7 |
| Redundancy | 6.6 | 5.4 | 6.6 |
| CC(1/2) | 0.998 | 0.997 | 0.778 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 25% PEG 1500 |
