7S2M
Crystal structure of sulfonamide resistance enzyme Sul3 in complex with 6-hydroxymethylpterin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 31 1 2 |
| Unit cell lengths | 50.087, 50.087, 583.049 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.420 |
| R-factor | 0.2503 |
| Rwork | 0.248 |
| R-free | 0.30030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1aj0 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.546 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.400 |
| High resolution limit [Å] | 2.360 | 2.360 |
| Rmerge | 0.093 | 0.859 |
| Rpim | 0.050 | 0.457 |
| Number of reflections | 35008 | 1497 |
| <I/σ(I)> | 25.39 | 1 |
| Completeness [%] | 98.8 | 86.7 |
| Redundancy | 6.4 | 3.4 |
| CC(1/2) | 0.995 | 0.749 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M calcium chloride, 0.05 M magnesium chloride, 20% w/v PEG3350, 6-hydroxymethylpterin |
