6I1I
Crystal structure of TP domain from Escherichia coli penicillin-binding protein 3 in complex with penicillin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.98 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 99.714, 147.672, 43.254 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.250 - 1.750 |
R-factor | 0.22155 |
Rwork | 0.220 |
R-free | 0.24704 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bjp |
RMSD bond length | 0.008 |
RMSD bond angle | 1.422 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | MrBUMP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.250 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmeas | 0.204 | |
Number of reflections | 32743 | |
<I/σ(I)> | 6.8 | |
Completeness [%] | 99.9 | |
Redundancy | 7.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 20% PEG 6,000, 0.1 M CaCl2, 15% ethylene glycol and 0.1 M TrisHCl pH 9 |