6M7I
Crystal structure of KPC-2 with compound 3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-04-18 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9791 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 56.743, 59.244, 76.277 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.653 - 1.701 |
R-factor | 0.1809 |
Rwork | 0.179 |
R-free | 0.21040 |
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 (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.730 |
High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
Rmerge | 0.048 | 0.035 | 0.436 |
Rmeas | 0.052 | 0.038 | 0.483 |
Rpim | 0.020 | 0.015 | 0.206 |
Total number of observations | 201534 | ||
Number of reflections | 28898 | 1581 | 1295 |
<I/σ(I)> | 16.8 | ||
Completeness [%] | 99.5 | 98.8 | 90.8 |
Redundancy | 7 | 6.4 | 5.4 |
CC(1/2) | 0.999 | 0.935 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2 M Ammonium Sulfate, 5%(v/v) Ethanol |