8JCQ
Crystal structure of calotropain FI from Calotropis gigantea
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | RRCAT INDUS-2 BEAMLINE PX-BL21 |
| Synchrotron site | RRCAT INDUS-2 |
| Beamline | PX-BL21 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-07-19 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97893 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 68.616, 121.272, 61.006 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.010 - 1.250 |
| R-factor | 0.1657 |
| Rwork | 0.165 |
| R-free | 0.18420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.240 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.010 | 1.270 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.069 | 0.464 |
| Rmeas | 0.072 | 0.535 |
| Rpim | 0.020 | 0.257 |
| Number of reflections | 68894 | 2626 |
| <I/σ(I)> | 19.9 | 1.7 |
| Completeness [%] | 98.1 | 76.8 |
| Redundancy | 12.1 | 3.4 |
| CC(1/2) | 0.999 | 0.826 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 9 | 293 | 0.1 M TBG (Tartrate, Bis-Tris, Glycylglycin) buffer pH 6.0 25% PEG 1500 |
