6MDU
Crystal structure of NDM-1 with compound 7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 190 |
| Detector technology | CCD |
| Collection date | 2016-05-13 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.680, 58.870, 42.030 |
| Unit cell angles | 90.00, 98.17, 90.00 |
Refinement procedure
| Resolution | 33.786 - 1.150 |
| R-factor | 0.1684 |
| Rwork | 0.167 |
| R-free | 0.19570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4tzf |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.8.1) |
| Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 33.980 | 33.980 | 1.210 |
| High resolution limit [Å] | 1.150 | 3.640 | 1.150 |
| Rmerge | 0.061 | 0.024 | 0.423 |
| Rmeas | 0.078 | 0.036 | 0.031 |
| Rpim | 0.047 | 0.022 | 0.019 |
| Total number of observations | 172082 | 5468 | 24973 |
| Number of reflections | 69492 | 2221 | 9987 |
| <I/σ(I)> | 7.4 | 17.6 | 2 |
| Completeness [%] | 97.6 | 95.5 | 96.7 |
| Redundancy | 2.5 | 2.5 | 2.5 |
| CC(1/2) | 0.998 | 0.999 | 0.793 |
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 |
