8F9X
Cyclase-PTE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-29 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 32 |
| Unit cell lengths | 68.080, 68.080, 446.501 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.040 - 2.320 |
| R-factor | 0.2077 |
| Rwork | 0.203 |
| R-free | 0.25120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Alphafold2 |
| Data reduction software | XDS |
| Data scaling software | SCALA (0.7.9) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 34.350 | 34.350 | 2.360 |
| High resolution limit [Å] | 2.320 | 12.710 | 2.320 |
| Rmerge | 0.172 | 0.053 | 1.984 |
| Total number of observations | 815856 | 4578 | 35487 |
| Number of reflections | 100307 | 608 | 5065 |
| <I/σ(I)> | 8.4 | 26.2 | 1.1 |
| Completeness [%] | 100.0 | 96.3 | 99.9 |
| Redundancy | 8.1 | 7.5 | 7 |
| CC(1/2) | 0.997 | 0.998 | 0.350 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 291 | 26% PEG MME 550, 0.05 M CaCl2, 0.1M Bis-Tris 6.8 |
