6D18
Crystal structure of KPC-2 complexed with compound 6
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 | 56.610, 59.680, 77.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.030 - 1.350 |
R-factor | 0.1479 |
Rwork | 0.147 |
R-free | 0.17400 |
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] | 47.330 | 47.330 | 1.420 |
High resolution limit [Å] | 1.350 | 4.270 | 1.350 |
Rmerge | 0.045 | 0.023 | 0.304 |
Rmeas | 0.053 | 0.040 | 0.027 |
Rpim | 0.027 | 0.021 | 0.013 |
Number of reflections | 57830 | 1926 | 7892 |
<I/σ(I)> | 14.7 | ||
Completeness [%] | 98.9 | 95.2 | 94.1 |
Redundancy | 3.8 | 3.7 | 2.8 |
CC(1/2) | 0.998 | 0.999 | 0.937 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 2.0 M Ammonium sulfate, 5% (v/v) Ethanol |