5TY1
Identification of a New Zinc Binding Chemotype by Fragment Screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-04-08 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.953700 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.514, 41.539, 71.981 |
| Unit cell angles | 90.00, 104.46, 90.00 |
Refinement procedure
| Resolution | 41.500 - 1.600 |
| R-factor | 0.13968 |
| Rwork | 0.137 |
| R-free | 0.18733 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4cq0 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.943 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.500 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.385 | |
| Number of reflections | 31652 | |
| <I/σ(I)> | 27.3 | 4.5 |
| Completeness [%] | 97.9 | 80.1 |
| Redundancy | 7.3 | 6.1 |
| CC(1/2) | 0.999 | 0.899 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 281 | the reservoir condition consisted of 2.9 M ammonium sulfate with 0.1 M Tris buffer at pH 8.3; concentrated CA II at ~10 mg mL-1 was set up with seeding; dry compound was added to crystals several days before harvesting and data collection |
