8ISQ
Crystal structure of extended-spectrum class A beta-lactamase, CESS-1 E166Q acylated by ampicillin
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 | 2022-07-26 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.00003 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 61.350, 61.350, 140.270 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.104 - 2.240 |
R-factor | 0.1752 |
Rwork | 0.170 |
R-free | 0.22410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8iso |
RMSD bond length | 0.007 |
RMSD bond angle | 0.990 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.310 |
High resolution limit [Å] | 2.240 | 2.240 |
Number of reflections | 13572 | 1167 |
<I/σ(I)> | 8.82 | |
Completeness [%] | 99.9 | |
Redundancy | 25.1 | |
CC(1/2) | 0.995 | 0.736 |
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 |