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 |