8DQF
Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
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 | 2021-06-12 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.910, 122.818, 78.530 |
| Unit cell angles | 90.00, 117.26, 90.00 |
Refinement procedure
| Resolution | 46.110 - 2.800 |
| R-factor | 0.19 |
| Rwork | 0.187 |
| R-free | 0.25530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kop |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.558 |
| 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 | 2.880 |
| High resolution limit [Å] | 2.780 | 5.990 | 2.780 |
| Rmerge | 0.184 | 0.104 | 0.462 |
| Rmeas | 0.210 | 0.119 | 0.540 |
| Rpim | 0.099 | 0.058 | 0.273 |
| Total number of observations | 125611 | ||
| Number of reflections | 29522 | 3006 | 2889 |
| <I/σ(I)> | 4.2 | ||
| Completeness [%] | 99.7 | 99.7 | 98.6 |
| Redundancy | 4.3 | 4.4 | 3.6 |
| CC(1/2) | 0.977 | 0.776 |
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 |
