6OOF
CTX-M-14 Beta Lactamase with Compound 20
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 | 2018-12-01 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.161, 107.211, 47.884 |
Unit cell angles | 90.00, 101.66, 90.00 |
Refinement procedure
Resolution | 35.296 - 1.236 |
R-factor | 0.1714 |
Rwork | 0.171 |
R-free | 0.20070 |
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 | 1.260 |
High resolution limit [Å] | 1.240 | 3.370 | 1.240 |
Rmerge | 0.103 | 0.058 | 0.861 |
Rmeas | 0.117 | 0.064 | 0.985 |
Rpim | 0.054 | 0.028 | 0.465 |
Total number of observations | 467633 | ||
Number of reflections | 111033 | 5905 | 5695 |
<I/σ(I)> | 7.9 | ||
Completeness [%] | 87.8 | 91.7 | 89.4 |
Redundancy | 4.2 | 5 | 3.9 |
CC(1/2) | 0.995 | 0.566 |
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 |