6MEY
Crystal structure of KPC-2 with compound 9
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 | 2016-08-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 56.050, 59.860, 77.041 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.393 - 1.420 |
R-factor | 0.1592 |
Rwork | 0.158 |
R-free | 0.18070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3c5a |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.14_3228) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.460 |
High resolution limit [Å] | 1.440 | 3.910 | 1.440 |
Rmerge | 0.043 | 0.033 | 0.567 |
Rmeas | 0.047 | 0.036 | 0.622 |
Rpim | 0.018 | 0.015 | 0.253 |
Total number of observations | 301483 | ||
Number of reflections | 49527 | 2576 | 2327 |
<I/σ(I)> | 8.7 | ||
Completeness [%] | 99.9 | 99.6 | 99.8 |
Redundancy | 6.3 | 6 | 5.9 |
CC(1/2) | 0.999 | 0.911 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2.0 M Ammonium sulfate, 5% (v/v) Ethanol |