6D1J
Crystal structure of NDM-1 complexed with compound 13
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-12-06 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.530, 60.150, 41.890 |
Unit cell angles | 90.00, 97.64, 90.00 |
Refinement procedure
Resolution | 27.830 - 1.150 |
R-factor | 0.1321 |
Rwork | 0.131 |
R-free | 0.15750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tzf |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.8.0) |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 27.830 | 27.830 | 1.210 |
High resolution limit [Å] | 1.150 | 3.640 | 1.150 |
Rmerge | 0.064 | 0.044 | 0.298 |
Rmeas | 0.074 | 0.050 | 0.052 |
Rpim | 0.037 | 0.025 | 0.026 |
Total number of observations | 265835 | ||
Number of reflections | 68035 | 2337 | 9525 |
<I/σ(I)> | 12.5 | ||
Completeness [%] | 94.1 | 99.1 | 90.6 |
Redundancy | 3.9 | 3.8 | 3.8 |
CC(1/2) | 0.996 | 0.992 | 0.877 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 50 mM Potassium phosphate monobasic, 10 mM Calcium chloride, 25% (w/v) PEG8000 |