6I1F
Crystal structure of TP domain from Chlamydia trachomatis Penicillin-Binding Protein 3 in complex with amoxicillin
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 | P 32 2 1 |
Unit cell lengths | 106.226, 106.226, 118.554 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 91.990 - 1.890 |
R-factor | 0.21123 |
Rwork | 0.209 |
R-free | 0.24609 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6hzh |
RMSD bond length | 0.008 |
RMSD bond angle | 1.311 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | MrBUMP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 91.990 | 2.110 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmeas | 0.283 | |
Number of reflections | 42354 | |
<I/σ(I)> | 10.4 | |
Completeness [%] | 93.4 | |
Redundancy | 12.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 1 M sodium citrate and 0.1 M sodium cacodylate pH 6.5 |