6BU3
CTX-M-27 Beta-Lactamase in Complex with a Non-Covalent Tetrazole Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-25 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.960, 107.240, 47.790 |
Unit cell angles | 90.00, 101.86, 90.00 |
Refinement procedure
Resolution | 35.946 - 1.150 |
R-factor | 0.1424 |
Rwork | 0.141 |
R-free | 0.16600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ylp |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.8.0) |
Refinement software | PHENIX (1.13rc2_2975) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.950 | 35.950 | 1.210 |
High resolution limit [Å] | 1.150 | 3.640 | 1.150 |
Rmerge | 0.104 | 0.044 | 0.604 |
Rmeas | 0.122 | 0.057 | 0.052 |
Rpim | 0.063 | 0.029 | 0.027 |
Total number of observations | 567404 | 18155 | 80031 |
Number of reflections | 156537 | 5038 | 22838 |
<I/σ(I)> | 7.5 | 20.8 | 2.2 |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 3.6 | 3.6 | 3.5 |
CC(1/2) | 0.995 | 0.996 | 0.758 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.1 M Sodium acetate pH 4.5, 1.6 M Ammonium sulfate |