5ZJ2
Crystal structure of NDM-1 in complex with D-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 | 2016-06-27 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97920 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.698, 59.892, 42.138 |
| Unit cell angles | 90.00, 97.78, 90.00 |
Refinement procedure
| Resolution | 27.950 - 1.100 |
| R-factor | 0.1368 |
| Rwork | 0.136 |
| R-free | 0.16160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3Q6X |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.516 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.140 |
| High resolution limit [Å] | 1.100 | 2.370 | 1.100 |
| Rmerge | 0.080 | 0.057 | 0.671 |
| Rmeas | 0.091 | 0.066 | 0.761 |
| Rpim | 0.042 | 0.032 | 0.354 |
| Total number of observations | 395792 | ||
| Number of reflections | 82705 | 8256 | 8221 |
| <I/σ(I)> | 10 | ||
| Completeness [%] | 99.7 | 97.7 | 100 |
| Redundancy | 4.8 | 4.7 | 4.6 |
| CC(1/2) | 0.990 | 0.765 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 0.1M Bis-Tris pH5.5, 15% PEG3350, 20mM L-proline |
