7BH4
XFEL structure of apo CTX-M-15 after mixing for 0.7 sec with ertapenem using a piezoelectric injector (PolyPico)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | FREE ELECTRON LASER |
Source details | SACLA BEAMLINE BL2 |
Synchrotron site | SACLA |
Beamline | BL2 |
Temperature [K] | 303 |
Detector technology | CCD |
Collection date | 2019-07-12 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.2406 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.932, 45.613, 117.668 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.010 - 1.550 |
R-factor | 0.1803 |
Rwork | 0.179 |
R-free | 0.20600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qw8 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.028 |
Data reduction software | cctbx.xfel |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.830 | 1.580 |
High resolution limit [Å] | 1.550 | 1.550 |
Number of reflections | 35926 | 1756 |
<I/σ(I)> | 36.063 | 0.86 |
Completeness [%] | 100.0 | |
Redundancy | 114.15 | |
CC(1/2) | 0.949 | 0.103 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 292 | 2.0 M ammonium sulphate, 0.1 M Tris 8.0 |