6VOT
Crystal structure of Pseudomonas aerugonisa PBP3 complexed to gamma-lactam YU253434
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-05 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.107, 83.813, 89.740 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.590 - 2.400 |
R-factor | 0.185 |
Rwork | 0.182 |
R-free | 0.23570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3pbq |
RMSD bond length | 0.009 |
RMSD bond angle | 1.595 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.440 |
High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
Rmerge | 0.136 | 0.052 | 0.588 |
Rmeas | 0.145 | 0.056 | 0.634 |
Rpim | 0.049 | 0.020 | 0.235 |
Total number of observations | 167804 | ||
Number of reflections | 20549 | 1139 | 987 |
<I/σ(I)> | 10.9 | ||
Completeness [%] | 99.7 | 99.1 | 100 |
Redundancy | 8.2 | 7.4 | 6.8 |
CC(1/2) | 0.999 | 0.937 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 30% PEG 4000, 0.2 M MgCl2, and 0.1 M Tris pH 8.5. Crystal was soaked for 15 minutes in 5 mM YU253434 in mother liquor. |