6ZYQ
Structure of NDM-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-04 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97629 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.180, 73.840, 77.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.720 - 1.700 |
R-factor | 0.1785 |
Rwork | 0.177 |
R-free | 0.19760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6rmf |
RMSD bond length | 0.009 |
RMSD bond angle | 0.988 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.720 | 1.740 |
High resolution limit [Å] | 1.700 | 1.700 |
Rpim | 0.031 | 0.596 |
Number of reflections | 44786 | 3076 |
<I/σ(I)> | 13.1 | 1.2 |
Completeness [%] | 99.5 | |
Redundancy | 12.2 | |
CC(1/2) | 0.999 | 0.473 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.1M bis-tris pH 5.8, 32% PEG 3350, 0.15M NH4SO4 |