6G9S
Structural basis for the inhibition of E. coli PBP2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-11-29 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 126.303, 182.806, 75.561 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.405 - 2.001 |
R-factor | 0.2173 |
Rwork | 0.216 |
R-free | 0.25960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | ensemble of models was used: 5e31 5dvy 1vqq 3ocl 4ool 4wek 4wej 4mnr 1xkw |
RMSD bond length | 0.008 |
RMSD bond angle | 0.944 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MoRDa |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.700 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 3.254 | |
Rmeas | 0.199 | 3.424 |
Rpim | 0.057 | 1.054 |
Number of reflections | 59191 | 4729 |
<I/σ(I)> | 8.32 | |
Completeness [%] | 92.8 | 80.6 |
Redundancy | 11.3 | 10.4 |
CC(1/2) | 0.995 | 0.570 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.1 M TrisBase / Bicine pH 8,5 ; 0.1 M Carboxylic acids mix (0.02 M Sodium formate ; 0.02 M Ammonium acetate ; 0.02 M Sodium citrate tribasic dihydrate ; 0.02 M Sodium potassium tartrate tetrahydrate ; 0.02 M Sodium oxamate) ; 24 % Glycerol ; 12 % PEG 4000 |