7UOX
NDM1-inhibitor co-structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-07-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1. |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.030, 78.810, 134.810 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 14.490 - 0.990 |
| R-factor | 0.1372 |
| Rwork | 0.137 |
| R-free | 0.14820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zr9 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 134.805 | 134.805 | 1.020 |
| High resolution limit [Å] | 0.990 | 4.430 | 0.990 |
| Rmerge | 0.032 | 0.322 | |
| Rmeas | 0.056 | 0.042 | 0.386 |
| Rpim | 0.022 | 0.016 | 0.160 |
| Total number of observations | 1408957 | 18262 | 72521 |
| Number of reflections | 217293 | 2877 | 13682 |
| <I/σ(I)> | 23.9 | 54.7 | 5.2 |
| Completeness [%] | 94.1 | 99.7 | 81.3 |
| Redundancy | 6.5 | 6.3 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.2 M ammonium acetate 0.1 M sodium acetate pH 4.6 20.0 w/v polyethylene glycol 4000 |
