6EFJ
Crystal structure of NDM-1 with compound 9
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 | 2016-08-16 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.9791 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.980, 58.770, 41.980 |
Unit cell angles | 90.00, 97.48, 90.00 |
Refinement procedure
Resolution | 33.967 - 1.650 |
R-factor | 0.1798 |
Rwork | 0.176 |
R-free | 0.22160 |
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 (2.6.0) |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 33.970 | 33.970 | 1.740 |
High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
Rmerge | 0.101 | 0.049 | 0.516 |
Rmeas | 0.119 | 0.056 | 0.059 |
Rpim | 0.063 | 0.029 | 0.032 |
Number of reflections | 22276 | 745 | 2922 |
<I/σ(I)> | 9.2 | ||
Completeness [%] | 91.5 | 93.9 | 82.6 |
Redundancy | 3.5 | 3.3 | 3.4 |
CC(1/2) | 0.994 | 0.995 | 0.674 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.05 M Potassium Phosphate, 0.01 M Calcium Chloride, 25%(w/v) PEG-8000 |