8DRB
Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with 3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
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 | 2020-12-06 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.705, 121.890, 78.516 |
| Unit cell angles | 90.00, 116.59, 90.00 |
Refinement procedure
| Resolution | 46.030 - 2.590 |
| R-factor | 0.1936 |
| Rwork | 0.191 |
| R-free | 0.25330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kop |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.544 |
| 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 | 2.680 |
| High resolution limit [Å] | 2.590 | 5.580 | 2.590 |
| Rmerge | 0.164 | 0.141 | 0.330 |
| Rmeas | 0.181 | 0.156 | 0.388 |
| Rpim | 0.076 | 0.063 | 0.198 |
| Total number of observations | 176488 | ||
| Number of reflections | 34669 | 3713 | 2738 |
| <I/σ(I)> | 4.9 | ||
| Completeness [%] | 94.1 | 99.1 | 74.6 |
| Redundancy | 5.1 | 6 | 2.9 |
| CC(1/2) | 0.975 | 0.864 |
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 |
