6WKA
human carbonic anhydrase II bound to an inhibitor modified with azidothymidine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-04-13 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.198, 41.521, 72.018 |
| Unit cell angles | 90.00, 104.36, 90.00 |
Refinement procedure
| Resolution | 39.875 - 1.340 |
| Rwork | 0.127 |
| R-free | 0.16580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5flt |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.636 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.520 | 1.360 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Rmerge | 0.078 | 0.472 |
| Rpim | 0.031 | 0.208 |
| Number of reflections | 51588 | 1978 |
| <I/σ(I)> | 14.3 | 2.9 |
| Completeness [%] | 95.0 | |
| Redundancy | 7.1 | |
| CC(1/2) | 0.999 | 0.848 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 281 | 7.5 MG/ML PROTEIN WITH 2.7 M AMMONIUM SULFATE, 100 MM TRIS PH 8.5 AT 8 C |
