6NY7
Crystal Structure of NDM-1 D199N with Compound 16
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-10-25 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.571, 59.774, 42.531 |
Unit cell angles | 90.00, 97.88, 90.00 |
Refinement procedure
Resolution | 25.070 - 1.400 |
R-factor | 0.1459 |
Rwork | 0.144 |
R-free | 0.17490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tzf |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX (1.14_3228) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.420 |
High resolution limit [Å] | 1.400 | 3.800 | 1.400 |
Rmerge | 0.053 | 0.033 | 0.554 |
Rmeas | 0.062 | 0.038 | 0.687 |
Rpim | 0.032 | 0.020 | 0.400 |
Total number of observations | 145939 | ||
Number of reflections | 40507 | 2072 | 2004 |
<I/σ(I)> | 12.6 | ||
Completeness [%] | 99.5 | 98.7 | 98.1 |
Redundancy | 3.6 | 3.6 | 2.8 |
CC(1/2) | 0.998 | 0.625 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.05 M potassium phosphate (Dibasic), 0.01 M Calcium Chloride, 25%(w/v) PEG-8000 |