9FPR
Crystal structure of carbonic anhydrase II with methyl 4-(2-phenylethylsulfanyl)-3-sulfamoyl-benzoate
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P14 (MX2) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.976200 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.332, 41.317, 72.050 |
| Unit cell angles | 90.00, 104.51, 90.00 |
Refinement procedure
| Resolution | 39.980 - 1.460 |
| R-factor | 0.147 |
| Rwork | 0.141 |
| R-free | 0.20910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.037 |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.981 | 40.981 | 1.540 |
| High resolution limit [Å] | 1.460 | 4.620 | 1.460 |
| Rmerge | 0.031 | 0.389 | |
| Rmeas | 0.056 | 0.037 | 0.449 |
| Rpim | 0.021 | 0.014 | 0.167 |
| Total number of observations | 288108 | 9578 | 41329 |
| Number of reflections | 41447 | 1387 | 5955 |
| <I/σ(I)> | 19.6 | 46.9 | 4.6 |
| Completeness [%] | 98.7 | 99.4 | 97.7 |
| Redundancy | 7 | 6.9 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate |
