8ISP
Crystal structure of extended-spectrum class A beta-lactamase, CESS-1 E166Q acylated by cephalexin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site | PAL/PLS |
Beamline | 5C (4A) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-07-27 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.00003 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 62.118, 62.118, 150.448 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.930 - 2.110 |
R-factor | 0.1981 |
Rwork | 0.193 |
R-free | 0.24310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8iso |
RMSD bond length | 0.002 |
RMSD bond angle | 0.621 |
Data reduction software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.140 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 17064 | 873 |
<I/σ(I)> | 15.75 | |
Completeness [%] | 95.5 | |
Redundancy | 7.3 | |
CC(1/2) | 0.980 | 0.893 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 288 | 0.1 M Bis-Tris pH 6.5, 20% (w/v) polyethylene glycol (PEG) monomethyl ether (MME) 5000 |