6XBF
Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1G
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-23 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | P 1 |
Unit cell lengths | 42.615, 74.190, 76.650 |
Unit cell angles | 95.75, 103.46, 106.43 |
Refinement procedure
Resolution | 46.710 - 2.200 |
R-factor | 0.197 |
Rwork | 0.194 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4exs |
RMSD bond length | 0.007 |
RMSD bond angle | 1.398 |
Data reduction software | xia2 |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.710 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.098 | 0.798 |
Number of reflections | 41538 | 3472 |
<I/σ(I)> | 5.2 | |
Completeness [%] | 94.9 | 91.5 |
Redundancy | 1.9 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 25% (w/v) PEG 2000 monomethyl ether, 0.1M MES, pH 6.5 and 200mM NaCl |