4CYS
G6 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa, in complex with Phenylphosphonic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-02 |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 186.965, 66.702, 89.645 |
| Unit cell angles | 90.00, 94.04, 90.00 |
Refinement procedure
| Resolution | 93.250 - 1.880 |
| R-factor | 0.17867 |
| Rwork | 0.177 |
| R-free | 0.21475 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hdh |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.777 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.940 | 1.880 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.130 | 0.650 |
| Number of reflections | 88274 | |
| <I/σ(I)> | 9.8 | 2.1 |
| Completeness [%] | 98.1 | 96.8 |
| Redundancy | 3.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.3 | 0.1 M MES PH 6.3, 26.5 % (W/V) PEG 5000 MME, 0.22 M AMMONIUM SULFATE |
