7UP3
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 | 2013-02-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1. |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 69.564, 73.913, 77.325 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.720 - 1.400 |
| R-factor | 0.1808 |
| Rwork | 0.180 |
| R-free | 0.18990 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3zr9 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| 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] | 134.175 | 134.175 | 1.170 |
| High resolution limit [Å] | 1.113 | 3.520 | 1.113 |
| Rmerge | 0.044 | 0.562 | |
| Rmeas | 0.105 | 0.050 | 0.612 |
| Rpim | 0.029 | 0.014 | 0.171 |
| Total number of observations | 2088252 | ||
| Number of reflections | 163291 | 5583 | 23538 |
| <I/σ(I)> | 18 | 13.4 | 1.4 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 12.8 | 12.5 | 12.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.2 M ammonium acetate 1.0 mM TCEP 3.0 mM cadmium sulfate 0.1 M HEPES pH 7.0 25.0 w/v polyethylene glycol 4000 |
