5ZIO
Crystal structure of NDM-1 in complex with L-captopril
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-01-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97924 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.506, 59.948, 41.904 |
| Unit cell angles | 90.00, 98.06, 90.00 |
Refinement procedure
| Resolution | 41.130 - 0.980 |
| R-factor | 0.1242 |
| Rwork | 0.123 |
| R-free | 0.13730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3Q6X |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.261 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.020 |
| High resolution limit [Å] | 0.980 | 2.110 | 0.980 |
| Rmerge | 0.073 | 0.044 | 0.268 |
| Number of reflections | 104952 | 11625 | 7375 |
| <I/σ(I)> | 11.8 | ||
| Completeness [%] | 90.2 | 98.4 | 63.4 |
| Redundancy | 7 | 7.6 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 0.1M Bis-Tris pH5.5, 15% PEG 3350 |
