9EN9
Human Carbonic Anhydrase IX-mimic in complex with (4-{[(4-sulfamoylphenyl)amino]methyl}phenyl)boronic acid
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-10-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0001 |
| Spacegroup name | I 4 3 2 |
| Unit cell lengths | 157.440, 157.440, 157.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 111.330 - 2.020 |
| R-factor | 0.20309 |
| Rwork | 0.201 |
| R-free | 0.25074 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.445 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 111.330 | 2.050 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.123 | 6.700 |
| Rmeas | 0.124 | 6.750 |
| Number of reflections | 22174 | 1081 |
| <I/σ(I)> | 36.9 | 0.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 72.9 | 63.3 |
| CC(1/2) | 1.000 | 0.440 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 1.5 M sodium citrate, 50 mM Tris-HCl (pH 7.5) |
