3WL8
Crystal Structure of pOPH S172A with octanoic acid
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 | 2013-09-13 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.392, 65.295, 83.972 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.600 |
| R-factor | 0.149 |
| Rwork | 0.148 |
| R-free | 0.17500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wl5 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.700 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | CNS (1.21) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.082 | 0.500 |
| Number of reflections | 43062 | |
| <I/σ(I)> | 23.5 | 3.5 |
| Completeness [%] | 99.7 | 99.1 |
| Redundancy | 6.4 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 295 | 0.1M tri-sodium citrate, pH 5.6, 30% w/v Polyethylene Glycol 4000, 6% w/v n-Octyl-beta-D-glucoside, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
