3WCB
The complex structure of TcSQS with ligand, BPH1237
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13C1 |
| Synchrotron site | NSRRC |
| Beamline | BL13C1 |
| Detector technology | CCD |
| Collection date | 2012-05-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97622 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 79.395, 127.694, 142.562 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 3.000 |
| Rwork | 0.198 |
| R-free | 0.25200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ezf |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASES |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 3.110 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.076 | 0.489 |
| Number of reflections | 29564 | |
| <I/σ(I)> | 15.1 | 1.6 |
| Completeness [%] | 99.1 | 94.6 |
| Redundancy | 4.3 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 0.1M Tris, 21% PEG 3350, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
