8DPO
Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with Acetazolamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2020-07-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.873, 122.561, 78.214 |
| Unit cell angles | 90.00, 117.14, 90.00 |
Refinement procedure
| Resolution | 45.990 - 2.600 |
| R-factor | 0.1952 |
| Rwork | 0.192 |
| R-free | 0.25600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1koq |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.495 |
| Data reduction software | DENZO (722) |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP (11.9.02) |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 10.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 5.600 | 2.600 |
| Rmerge | 0.119 | 0.060 | 0.344 |
| Rmeas | 0.132 | 0.066 | 0.401 |
| Rpim | 0.056 | 0.027 | 0.201 |
| Total number of observations | 182689 | ||
| Number of reflections | 36275 | 3713 | 3257 |
| <I/σ(I)> | 3.8 | ||
| Completeness [%] | 98.0 | 98.8 | 88.5 |
| Redundancy | 5 | 5.5 | 3.4 |
| CC(1/2) | 0.996 | 0.849 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 298.15 | 0.2 M NH4H2PO4, 2.2 M (NH4)2SO4 |
