6LIP
Crystal structure of NDM-1 in complex with D-captopril derivative wss0218
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 | 2017-01-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97914 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.732, 59.908, 42.295 |
| Unit cell angles | 90.00, 97.37, 90.00 |
Refinement procedure
| Resolution | 27.930 - 0.980 |
| R-factor | 0.1261 |
| Rwork | 0.125 |
| R-free | 0.14430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xp6 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.445 |
| Data reduction software | HKL-2000 |
| 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 | 1.020 |
| High resolution limit [Å] | 0.980 | 2.110 | 0.980 |
| Rmerge | 0.066 | 0.062 | 0.603 |
| Rmeas | 0.071 | 0.067 | 0.665 |
| Rpim | 0.026 | 0.025 | 0.275 |
| Total number of observations | 819276 | ||
| Number of reflections | 113420 | 11828 | 9544 |
| <I/σ(I)> | 14.1 | ||
| Completeness [%] | 96.0 | 98.7 | 81 |
| Redundancy | 7.2 | 7.5 | 5.6 |
| CC(1/2) | 0.990 | 0.791 |
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, 20mM L-proline |
