4CXS
G4 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 I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-03-18 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 183.528, 66.183, 89.338 |
| Unit cell angles | 90.00, 93.69, 90.00 |
Refinement procedure
| Resolution | 91.570 - 2.300 |
| R-factor | 0.20542 |
| Rwork | 0.203 |
| R-free | 0.24379 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hdh |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.712 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.100 | 2.310 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.140 | 0.580 |
| Number of reflections | 46978 | |
| <I/σ(I)> | 7.2 | 1.7 |
| Completeness [%] | 98.3 | 82.4 |
| Redundancy | 3.4 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.3 | 0.1M MES PH=6.3, 32% W/V PEG5000 MME, 0.002 M (NH4)2SO4, 0.039 M PHENYLPHOSPHONIC ACID |
