6OOK
CTX-M-14 Beta Lactamase 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 | 2018-08-14 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.003, 106.725, 47.736 |
Unit cell angles | 90.00, 101.73, 90.00 |
Refinement procedure
Resolution | 25.274 - 1.400 |
R-factor | 0.1223 |
Rwork | 0.121 |
R-free | 0.15400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ua6 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.420 |
High resolution limit [Å] | 1.400 | 3.800 | 1.400 |
Rmerge | 0.027 | 0.020 | 0.129 |
Rmeas | 0.031 | 0.024 | 0.158 |
Rpim | 0.016 | 0.012 | 0.089 |
Total number of observations | 294238 | ||
Number of reflections | 82095 | 4293 | 3765 |
<I/σ(I)> | 17.1 | ||
Completeness [%] | 94.8 | 97.3 | 88.2 |
Redundancy | 3.6 | 3.7 | 2.9 |
CC(1/2) | 0.999 | 0.972 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.9 | 293.15 | 1.0 M potassium phosphate, pH 7.9 |