7UOY
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 | 2012-06-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.074, 78.543, 128.034 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.520 - 1.470 |
R-factor | 0.1706 |
Rwork | 0.169 |
R-free | 0.19750 |
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] | 128.034 | 128.034 | 1.550 |
High resolution limit [Å] | 1.468 | 4.640 | 1.470 |
Rmerge | 0.024 | 0.545 | |
Rmeas | 0.060 | 0.031 | 0.621 |
Rpim | 0.025 | 0.012 | 0.274 |
Total number of observations | 336677 | 15308 | 32401 |
Number of reflections | 63605 | 2391 | 7919 |
<I/σ(I)> | 20.5 | 60.2 | 3.1 |
Completeness [%] | 93.3 | 99.8 | 81 |
Redundancy | 5.3 | 6.4 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291 | 0.2 M ammonium acetate 0.1 M sodium acetate pH 4.6 20.0 w/v polyethylene glycol 4000 |