6D16
Crystal structure of KPC-2 complexed with compound 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-01-29 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.1158 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 56.560, 59.520, 77.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.032 - 1.400 |
R-factor | 0.1568 |
Rwork | 0.155 |
R-free | 0.19440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ul8 |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.8.0) |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.260 | 47.260 | 1.480 |
High resolution limit [Å] | 1.400 | 4.430 | 1.400 |
Rmerge | 0.054 | 0.026 | 0.611 |
Rmeas | 0.063 | 0.044 | 0.030 |
Rpim | 0.032 | 0.022 | 0.015 |
Number of reflections | 52068 | 1700 | 7431 |
<I/σ(I)> | 11.3 | ||
Completeness [%] | 99.4 | 92.9 | 98.9 |
Redundancy | 3.8 | 3.5 | 3.7 |
CC(1/2) | 0.998 | 0.999 | 0.765 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 2.0 M Ammonium sulfate, 5% (v/v) Ethanol |