7QF7
Orthorhombic 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 | P 2 21 21 |
| Unit cell lengths | 38.593, 56.443, 70.553 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.074 - 1.470 |
| R-factor | 0.1765 |
| Rwork | 0.175 |
| R-free | 0.19530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2eef |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.935 |
| 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] | 44.074 | 44.070 | 1.500 |
| High resolution limit [Å] | 1.470 | 8.050 | 1.470 |
| Rmerge | 0.047 | 0.038 | 0.981 |
| Rmeas | 0.052 | 0.042 | 1.058 |
| Rpim | 0.020 | 0.018 | 0.391 |
| Total number of observations | 1065 | 9328 | |
| Number of reflections | 26941 | 204 | 1314 |
| <I/σ(I)> | 17.1 | 42.7 | 2.1 |
| Completeness [%] | 99.9 | 99.2 | 100 |
| Redundancy | 6.8 | 5.2 | 7.1 |
| CC(1/2) | 0.999 | 0.998 | 0.837 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 3 M NaCl |
