6GXB
Carbonic Anhydrase CAIX mimic in complex with inhibitor JS13
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-22 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.820, 41.150, 72.010 |
| Unit cell angles | 90.00, 103.81, 90.00 |
Refinement procedure
| Resolution | 40.610 - 1.350 |
| R-factor | 0.11381 |
| Rwork | 0.113 |
| R-free | 0.15376 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3po6 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.552 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.610 | 40.610 | 1.390 |
| High resolution limit [Å] | 1.350 | 6.040 | 1.350 |
| Rmerge | 0.030 | 0.016 | 0.299 |
| Rmeas | 0.035 | 0.018 | 0.365 |
| Number of reflections | 41518 | 618 | 2062 |
| <I/σ(I)> | 28.17 | 83.82 | 3.36 |
| Completeness [%] | 79.1 | 97.3 | 53.8 |
| Redundancy | 3.704 | 4.642 | 2.859 |
| CC(1/2) | 1.000 | 1.000 | 0.872 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | protein 25 mg/mL, 1.6M sodium citrate, 50mM Tris H2SO4 pH 7.8 |
