6D17
Crystal structure of KPC-2 complexed with compound 3
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 | 56.480, 59.400, 77.920 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.239 - 1.450 |
R-factor | 0.1554 |
Rwork | 0.153 |
R-free | 0.19310 |
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] | 56.480 | 56.480 | 1.530 |
High resolution limit [Å] | 1.450 | 4.590 | 1.450 |
Rmerge | 0.049 | 0.026 | 0.435 |
Rmeas | 0.057 | 0.045 | 0.030 |
Rpim | 0.029 | 0.023 | 0.015 |
Number of reflections | 46956 | 1612 | 6683 |
<I/σ(I)> | 13.3 | ||
Completeness [%] | 99.6 | 98 | 98.6 |
Redundancy | 3.8 | 3.7 | 3.2 |
CC(1/2) | 0.998 | 0.999 | 0.853 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 2.0 M Ammonium sulfate, 5% (v/v) Ethanol |