6JKA
Crystal structure of metallo-beta-lactamse, IMP-1, in complex with a thiazole-bearing inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NE3A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-27 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.477, 77.764, 261.527 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.676 - 2.006 |
| R-factor | 0.196 |
| Rwork | 0.193 |
| R-free | 0.24980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wxc |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.435 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
| Rmerge | 0.138 | 0.089 | 0.951 |
| Rmeas | 0.147 | 0.097 | |
| Rpim | 0.057 | 0.037 | 0.439 |
| Total number of observations | 388681 | ||
| Number of reflections | 59827 | 3630 | 1939 |
| <I/σ(I)> | 6.9 | ||
| Completeness [%] | 88.7 | 98.7 | 58.8 |
| Redundancy | 6.5 | 6.7 | 5 |
| CC(1/2) | 0.992 | 0.621 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 291 | 0.1M Sodium Citrate, 0.2M Sodium Acetate, 28%(v/v) PEG8000 |
