4MLX
Structure of a bidentate 3-hydroxy-4H-pyran-4-thione ligand bound to hCAII
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-10-06 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.5478 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.117, 41.389, 71.823 |
| Unit cell angles | 90.00, 104.03, 90.00 |
Refinement procedure
| Resolution | 25.330 - 1.650 |
| R-factor | 0.15909 |
| Rwork | 0.157 |
| R-free | 0.20025 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sk3 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.149 |
| Data reduction software | APEX |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.330 | 1.693 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Number of reflections | 27543 | |
| Completeness [%] | 99.5 | 97.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | 50 mM Tris, 3.0 M ammonium sulfate, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
