4GDB
SHV-1 in complex with 4H-pyrazolo[1,5-c][1,3]thiazole containing penem inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-09-08 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.580, 55.502, 85.797 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.010 - 1.840 |
| R-factor | 0.18932 |
| Rwork | 0.187 |
| R-free | 0.23381 |
| Structure solution method | Isomorphous replacement |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.272 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.890 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.072 | |
| Number of reflections | 19909 | |
| <I/σ(I)> | 26.6 | |
| Completeness [%] | 98.2 | 90.7 |
| Redundancy | 11.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 25% PEG 6000, 100mM HEPES pH7.0, 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
