3M1J
The crystal structure of a NAMI A-Carbonic Anhydrase II adduct discloses the mode of action of this novel anticancer metallodrug
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-09-20 |
| Detector | OXFORD SAPPHIRE CCD |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.100, 41.550, 72.290 |
| Unit cell angles | 90.00, 104.51, 90.00 |
Refinement procedure
| Resolution | 10.870 - 1.800 |
| R-factor | 0.19512 |
| Rwork | 0.193 |
| R-free | 0.23549 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.162 |
| Data reduction software | CrysalisPro (Oxford Diffraction2006) |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.900 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 35616 | |
| <I/σ(I)> | 15.7 | 2.38 |
| Completeness [%] | 83.0 | |
| Redundancy | 2.9 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 277 | Tris-HCl pH 7.7-7.8, sodium 4-(hydroxymercury)benzoate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
