6OOH
CTX-M-27 Beta Lactamase with Compound 14
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-10-13 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.129, 107.157, 47.920 |
Unit cell angles | 90.00, 101.91, 90.00 |
Refinement procedure
Resolution | 34.076 - 1.499 |
R-factor | 0.1446 |
Rwork | 0.144 |
R-free | 0.17130 |
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 | 1.530 |
High resolution limit [Å] | 1.500 | 4.070 | 1.500 |
Rmerge | 0.066 | 0.030 | 0.352 |
Rmeas | 0.079 | 0.035 | 0.433 |
Rpim | 0.042 | 0.019 | 0.247 |
Total number of observations | 223561 | ||
Number of reflections | 70775 | 3445 | 3505 |
<I/σ(I)> | 8 | ||
Completeness [%] | 99.4 | 94.7 | 99.8 |
Redundancy | 3.2 | 3.4 | 2.8 |
CC(1/2) | 0.998 | 0.825 |
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 |