6DD1
Crystal structure of VIM-2 complexed with compound 14
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 | C 1 2 1 |
Unit cell lengths | 102.480, 79.200, 77.880 |
Unit cell angles | 90.00, 138.63, 90.00 |
Refinement procedure
Resolution | 31.386 - 1.700 |
R-factor | 0.1548 |
Rwork | 0.152 |
R-free | 0.21640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ko3 |
Data reduction software | iMOSFLM (7.2.1) |
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] | 33.870 | 33.870 | 1.790 |
High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
Rmerge | 0.186 | 0.054 | 0.947 |
Rmeas | 0.218 | 0.061 | 0.063 |
Rpim | 0.114 | 0.032 | 0.032 |
Total number of observations | 167930 | ||
Number of reflections | 45248 | 1470 | 6589 |
<I/σ(I)> | 7.7 | ||
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 3.7 | 3.7 | 3.7 |
CC(1/2) | 0.981 | 0.996 | 0.342 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.2 M Calcium acetate, 20% (w/v) PEG 3350, 1 mM TCEP |