5MJN
Three dimensional structure of human carbonic anhydrase II in complex with 5-[(4Chlorobenzyl)sulfanyl]thiophene-2-sulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-3 |
| Synchrotron site | MAX II |
| Beamline | I911-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-11-26 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.97671 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.360, 41.320, 72.250 |
| Unit cell angles | 90.00, 104.48, 90.00 |
Refinement procedure
| Resolution | 18.000 - 1.170 |
| R-factor | 0.14152 |
| Rwork | 0.140 |
| R-free | 0.17349 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bf1 |
| RMSD bond length | 0.032 |
| RMSD bond angle | 2.755 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.000 | 1.230 |
| High resolution limit [Å] | 1.170 | 1.170 |
| Rmerge | 0.098 | 0.452 |
| Number of reflections | 81743 | |
| <I/σ(I)> | 6.3 | 2.3 |
| Completeness [%] | 99.6 | 98.3 |
| Redundancy | 3.3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 294 | 1,54 M SODIUM CITRATE 60 MM TRIS- HCL, PH 9.0, PROTEIN 10 MG/ML 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE) VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K, TIME 2-5 DAYS |
