8AKM
Acyl-enzyme complex of ertapenem bound to deacylation mutant KPC-2 (E166Q)
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 | 2018-10-22 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.78 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 60.262, 78.515, 55.595 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.800 - 1.250 |
R-factor | 0.1511 |
Rwork | 0.150 |
R-free | 0.16420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6z21 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.800 | 1.270 |
High resolution limit [Å] | 1.250 | 1.250 |
Rpim | 0.031 | 0.656 |
Number of reflections | 73687 | 3730 |
<I/σ(I)> | 12 | 1.1 |
Completeness [%] | 100.0 | |
Redundancy | 12.8 | |
CC(1/2) | 0.999 | 0.574 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 2.0 M Ammonium Sulphate, 5% v/v ethanol |