7MU3
human carbonic anhydrase 9 mimic with compound
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 | 2019-12-03 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.953733026981 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.016, 41.612, 72.053 |
| Unit cell angles | 90.00, 103.84, 90.00 |
Refinement procedure
| Resolution | 40.829 - 1.350 |
| Rwork | 0.119 |
| R-free | 0.14750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5g03 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.651 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.610 | 1.370 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.066 | 0.412 |
| Rpim | 0.027 | 0.205 |
| Number of reflections | 52509 | 2048 |
| <I/σ(I)> | 16.2 | 3.6 |
| Completeness [%] | 98.5 | 78.6 |
| Redundancy | 6.7 | |
| CC(1/2) | 0.998 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Protein at 5.9 mg/mL; 200 nL plus 200 nL drops with the reservoir being 2.7 M ammonium sulfate and 50 mM Tris buffer at pH 8.2 |
