3WL7
The complex structure of pOPH S172C with ligand, ACA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-06-29 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.604, 65.531, 84.407 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.670 |
| R-factor | 0.16 |
| Rwork | 0.158 |
| R-free | 0.19000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wl5 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.880 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.730 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.059 | 0.190 |
| Number of reflections | 37918 | |
| <I/σ(I)> | 41.7 | 8 |
| Completeness [%] | 99.3 | 98.1 |
| Redundancy | 7.6 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 295 | 0.1M tri-sodium citrate, pH 5.6, 28% w/v Polyethylene Glycol 4000, 5% w/v n-Octyl-beta-D-glucoside, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
