7COI
Crystal structure of the b-carbonic anhydrase CafA of the fungal pathogen Aspergillus fumigatus
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
| Synchrotron site | PAL/PLS |
| Beamline | 7A (6B, 6C1) |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2019-03-09 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 66.656, 88.713, 144.215 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.880 - 1.800 |
| R-factor | 0.1741 |
| Rwork | 0.172 |
| R-free | 0.20390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4o1k |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.626 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
| Rmerge | 0.093 | 0.053 | 0.705 |
| Rmeas | 0.100 | 0.058 | 0.760 |
| Rpim | 0.037 | 0.023 | 0.281 |
| Total number of observations | 579711 | ||
| Number of reflections | 80179 | 4241 | 3946 |
| <I/σ(I)> | 9 | ||
| Completeness [%] | 99.9 | 98.2 | 100 |
| Redundancy | 7.2 | 6.4 | 7.2 |
| CC(1/2) | 0.998 | 0.925 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.1 M MES (or Tris-HCl) pH 6.0-7.5 24-30% (w/v) PEG2000MME 0.2-0.4 M sodium acetate |
