4CXU
G4 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa, in complex with 3-Br-Phenolphenylphosphonate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-07-08 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 188.374, 68.075, 89.550 |
| Unit cell angles | 90.00, 93.73, 90.00 |
Refinement procedure
| Resolution | 93.990 - 2.030 |
| R-factor | 0.20838 |
| Rwork | 0.207 |
| R-free | 0.24060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hdh |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.792 |
| 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] | 66.970 | 2.030 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.120 | 0.560 |
| Number of reflections | 72479 | |
| <I/σ(I)> | 8 | 2.1 |
| Completeness [%] | 98.3 | 99.2 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.3 | 32% PEG 5000 MME, 2 MM (NH4)2SO4, 0.1M MES PH 6.3, 200 MM 62Y PHENOLPHENYLPHOSPHONATE |
