7CXW
Structural insights into novel mechanisms of inhibition of the major b-carbonic anhydrase CafB from the pathogenic fungus Aspergillus fumigatus (C116 flipped form)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 5C (4A) |
| Synchrotron site | PAL/PLS |
| Beamline | 5C (4A) |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2019-06-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97926 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 118.812, 118.812, 68.074 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.080 - 2.200 |
| R-factor | 0.1762 |
| Rwork | 0.174 |
| R-free | 0.21440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4o1k |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.499 |
| 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 | 2.280 |
| High resolution limit [Å] | 2.200 | 4.740 | 2.200 |
| Rmerge | 0.141 | 0.058 | 0.743 |
| Rmeas | 0.150 | 0.061 | 0.807 |
| Rpim | 0.049 | 0.020 | 0.313 |
| Total number of observations | 246179 | ||
| Number of reflections | 27978 | 2934 | 2745 |
| <I/σ(I)> | 5.3 | ||
| Completeness [%] | 99.9 | 100 | 99.4 |
| Redundancy | 8.8 | 9.5 | 6.4 |
| CC(1/2) | 0.999 | 0.896 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.1 M Tris-HCl pH 7.0-8.5 28-30% (w/v) polyethylene glycol 2000 (PEG2000) 0.1 M magnesium acetate |
