4BCW
Carbonic anhydrase IX mimic in complex with (E)-2-(5-bromo-2- hydroxyphenyl)ethenesulfonic acid
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 | 2012-02-10 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.180, 41.470, 72.000 |
| Unit cell angles | 90.00, 104.06, 90.00 |
Refinement procedure
| Resolution | 23.280 - 1.500 |
| R-factor | 0.18309 |
| Rwork | 0.181 |
| R-free | 0.21924 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dc9 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.475 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.000 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.070 | 0.320 |
| Number of reflections | 35241 | |
| <I/σ(I)> | 7.8 | 2 |
| Completeness [%] | 93.0 | 81 |
| Redundancy | 2 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 3M AMMONIUM SULPHATE, 100 MM TRIS-HCL PH 8.0 |
